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CHEMBRIDGE-ZINC00455262

 MMsINC code: MMs00620483
Type: Neutral
Formula: C19H25NO3
SMILES:   O(CC(=O)NC1C2CC3CC1CC(C2)C3)c1ccc(OC)cc1
InChI:   InChI=1/C19H25NO3/c1-22-16-2-4-17(5-3-16)23-11-18(21)20-19-14-7-12-6-13(9-14)10-15(19)8-12/h2-5,12-15,19H,6-11H2,1H3,(H,20,21)/t12-,13+,14-,15+,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.413 g/mol  logS: -4.35925  SlogP: 3.0149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480828  Sterimol/B1: 2.4888  Sterimol/B2: 3.91256  Sterimol/B3: 3.97914
  Sterimol/B4: 5.95424  Sterimol/L: 18.2719 
 
 Surface and Volume Properties
  Accessible surface: 573.503  Positive charged surface: 430.147  Negative charged surface: 143.357  Volume: 310.875
  Hydrophobic surface: 518.323  Hydrophilic surface: 55.18
 
 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.