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ENAMINE-ZINC03081645

 MMsINC code: MMs01289981
Type: Neutral
Formula: C25H23NO5
SMILES:   O(C(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)CC(=O)c1ccccc1
InChI:   InChI=1/C25H23NO5/c27-23(21-14-8-3-9-15-21)18-30-24(28)22(16-19-10-4-1-5-11-19)26-25(29)31-17-20-12-6-2-7-13-20/h1-15,22H,16-18H2,(H,26,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.461 g/mol  logS: -5.94462  SlogP: 4.21657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299928  Sterimol/B1: 2.49977  Sterimol/B2: 3.45369  Sterimol/B3: 3.5149
  Sterimol/B4: 9.97374  Sterimol/L: 21.1546 
 
 Surface and Volume Properties
  Accessible surface: 730.188  Positive charged surface: 410.764  Negative charged surface: 319.423  Volume: 404.625
  Hydrophobic surface: 615.3  Hydrophilic surface: 114.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.