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ASINEX-ZINC02389259

 MMsINC code: MMs00270763
Type: Neutral
Formula: C13H15NO2
SMILES:   OC(=O)c1cc2c(n(CC)c(C)c2C)cc1
InChI:   InChI=1/C13H15NO2/c1-4-14-9(3)8(2)11-7-10(13(15)16)5-6-12(11)14/h5-7H,4H2,1-3H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -2.33926  SlogP: 3.24264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505974  Sterimol/B1: 2.06199  Sterimol/B2: 2.34176  Sterimol/B3: 3.58148
  Sterimol/B4: 7.2992  Sterimol/L: 12.6415 
 
 Surface and Volume Properties
  Accessible surface: 432.152  Positive charged surface: 261.873  Negative charged surface: 165.06  Volume: 221.625
  Hydrophobic surface: 308.372  Hydrophilic surface: 123.78
 
 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


MMs00270764
ASINEX-ZINC02389259