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COMGENEX-ZINC06675968

 MMsINC code: MMs01178323
Type: Neutral
Formula: C19H25NO4
SMILES:   O1CCCC1C(=O)N(CC1CC1C(OCC)=O)Cc1ccccc1
InChI:   InChI=1/C19H25NO4/c1-2-23-19(22)16-11-15(16)13-20(12-14-7-4-3-5-8-14)18(21)17-9-6-10-24-17/h3-5,7-8,15-17H,2,6,9-13H2,1H3/t15-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.412 g/mol  logS: -3.03884  SlogP: 2.6598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885739  Sterimol/B1: 2.78027  Sterimol/B2: 4.5551  Sterimol/B3: 5.28948
  Sterimol/B4: 7.1782  Sterimol/L: 16.8873 
 
 Surface and Volume Properties
  Accessible surface: 619.654  Positive charged surface: 422.53  Negative charged surface: 197.123  Volume: 335
  Hydrophobic surface: 496.797  Hydrophilic surface: 122.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.