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CHEMBRIDGE-ZINC02668670

 MMsINC code: MMs00712999
Type: Neutral
Formula: C20H27NO2
SMILES:   O(C)c1ccc(cc1)C(=O)NCC1(C2CC3CC1CC(C2)C3)C
InChI:   InChI=1/C20H27NO2/c1-20(16-8-13-7-14(10-16)11-17(20)9-13)12-21-19(22)15-3-5-18(23-2)6-4-15/h3-6,13-14,16-17H,7-12H2,1-2H3,(H,21,22)/t13-,14+,16-,17+,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -5.81433  SlogP: 3.8874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931942  Sterimol/B1: 2.35409  Sterimol/B2: 3.44713  Sterimol/B3: 5.24053
  Sterimol/B4: 6.08022  Sterimol/L: 16.4996 
 
 Surface and Volume Properties
  Accessible surface: 549.213  Positive charged surface: 397.445  Negative charged surface: 151.768  Volume: 318.875
  Hydrophobic surface: 489.187  Hydrophilic surface: 60.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.