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COMGENEX-ZINC06683313

 MMsINC code: MMs01181474
Type: Neutral
Formula: C20H19NO4
SMILES:   O1CCc2cc(ccc12)C(=O)N(Cc1c2OCOc2ccc1)C1CC1
InChI:   InChI=1/C20H19NO4/c22-20(14-4-7-17-13(10-14)8-9-23-17)21(16-5-6-16)11-15-2-1-3-18-19(15)25-12-24-18/h1-4,7,10,16H,5-6,8-9,11-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.375 g/mol  logS: -3.93465  SlogP: 3.42137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154256  Sterimol/B1: 2.446  Sterimol/B2: 2.91313  Sterimol/B3: 6.52557
  Sterimol/B4: 7.8323  Sterimol/L: 15.0613 
 
 Surface and Volume Properties
  Accessible surface: 560.363  Positive charged surface: 381.129  Negative charged surface: 179.234  Volume: 318.5
  Hydrophobic surface: 453.462  Hydrophilic surface: 106.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.