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CHEMSTAR-ZINC04065513

 MMsINC code: MMs01093984
Type: Neutral
Formula: C34H41N3O7
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)C(NC(=O)CNC(OC(C)(C)C)=O)Cc1c
cccc1)C(OCC)=O
InChI:   InChI=1/C34H41N3O7/c1-5-42-32(40)29(21-25-16-18-27(19-17-25)43-23-26-14-10-7-11-15-26)37-31(39)28(20-24-12-8-6-9-13-24)36-30(38)22-35-33(41)44-34(2,3)4/h6-19,28-29H,5,20-23H2,1-4H3,(H,35,41)(H,36,38)(H,37,39)/t28-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 603.716 g/mol  logS: -7.3791  SlogP: 4.37454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870368  Sterimol/B1: 2.50519  Sterimol/B2: 2.83495  Sterimol/B3: 7.72614
  Sterimol/B4: 16.9912  Sterimol/L: 23.0834 
 
 Surface and Volume Properties
  Accessible surface: 1012.32  Positive charged surface: 654.263  Negative charged surface: 358.06  Volume: 592.125
  Hydrophobic surface: 800.366  Hydrophilic surface: 211.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.