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CHEMBRIDGE-ZINC02840297

 MMsINC code: MMs00724231
Type: Neutral
Formula: C17H17NO2
SMILES:   OC(=O)c1cc2c3c(n(c2cc1)CC(C)C)cccc3
InChI:   InChI=1/C17H17NO2/c1-11(2)10-18-15-6-4-3-5-13(15)14-9-12(17(19)20)7-8-16(14)18/h3-9,11H,10H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.328 g/mol  logS: -4.11562  SlogP: 4.4151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630355  Sterimol/B1: 2.29808  Sterimol/B2: 2.40143  Sterimol/B3: 4.08877
  Sterimol/B4: 8.95749  Sterimol/L: 13.5426 
 
 Surface and Volume Properties
  Accessible surface: 493.142  Positive charged surface: 283.014  Negative charged surface: 199.032  Volume: 267
  Hydrophobic surface: 357.705  Hydrophilic surface: 135.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00724232
CHEMBRIDGE-ZINC02840297