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NCID-ZINC05923876

 MMsINC code: MMs02511695
Type: Neutral
Formula: C35H34N2O8
SMILES:   O(c1cc(ccc1OC)CC(NC(=O)c1ccccc1)C(OC)=O)c1ccc(cc1)CC(NC(=O)c
1ccccc1)C(OC)=O
InChI:   InChI=1/C35H34N2O8/c1-42-30-19-16-24(21-29(35(41)44-3)37-33(39)26-12-8-5-9-13-26)22-31(30)45-27-17-14-23(15-18-27)20-28(34(40)43-2)36-32(38)25-10-6-4-7-11-25/h4-19,22,28-29H,20-21H2,1-3H3,(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)=181.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 610.663 g/mol  logS: -7.98531  SlogP: 4.51564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196835  Sterimol/B1: 2.19247  Sterimol/B2: 2.34966  Sterimol/B3: 9.70581
  Sterimol/B4: 12.946  Sterimol/L: 18.5338 
 
 Surface and Volume Properties
  Accessible surface: 945.133  Positive charged surface: 613.125  Negative charged surface: 332.008  Volume: 581.25
  Hydrophobic surface: 814.698  Hydrophilic surface: 130.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.