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CHEMSTAR-ZINC04016612

 MMsINC code: MMs01087620
Type: Neutral
Formula: C23H34N2O7
SMILES:   O(C(C)(C)C)C(=O)CC(NC(OC(C)(C)C)=O)C(=O)NC(Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C23H34N2O7/c1-22(2,3)31-18(26)14-16(25-21(29)32-23(4,5)6)19(27)24-17(20(28)30-7)13-15-11-9-8-10-12-15/h8-12,16-17H,13-14H2,1-7H3,(H,24,27)(H,25,29)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.532 g/mol  logS: -4.50339  SlogP: 2.51197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.270999  Sterimol/B1: 2.14241  Sterimol/B2: 5.63212  Sterimol/B3: 6.79433
  Sterimol/B4: 11.1144  Sterimol/L: 15.5143 
 
 Surface and Volume Properties
  Accessible surface: 777.667  Positive charged surface: 533.091  Negative charged surface: 244.575  Volume: 445.375
  Hydrophobic surface: 582.542  Hydrophilic surface: 195.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.