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ASINEX-ZINC04262996

 MMsINC code: MMs00322092
Type: Neutral
Formula: C19H23NO3
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C19H23NO3/c21-18(19-7-13-3-14(8-19)5-15(4-13)9-19)20-10-12-1-2-16-17(6-12)23-11-22-16/h1-2,6,13-15H,3-5,7-11H2,(H,20,21)/t13-,14+,15-,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.397 g/mol  logS: -4.88398  SlogP: 3.5143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105101  Sterimol/B1: 2.76922  Sterimol/B2: 3.22877  Sterimol/B3: 4.52836
  Sterimol/B4: 5.59384  Sterimol/L: 15.8153 
 
 Surface and Volume Properties
  Accessible surface: 545.3  Positive charged surface: 403.451  Negative charged surface: 141.849  Volume: 302.75
  Hydrophobic surface: 454.385  Hydrophilic surface: 90.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.