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ASINEX-ZINC06677317

 MMsINC code: MMs00442088
Type: Neutral
Formula: C12H13NO2
SMILES:   OC(=O)c1c2[nH]c(CC)c(c2ccc1)C
InChI:   InChI=1/C12H13NO2/c1-3-10-7(2)8-5-4-6-9(12(14)15)11(8)13-10/h4-6,13H,3H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -2.31981  SlogP: 2.73689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506837  Sterimol/B1: 2.08243  Sterimol/B2: 3.13824  Sterimol/B3: 3.54677
  Sterimol/B4: 5.95485  Sterimol/L: 11.7995 
 
 Surface and Volume Properties
  Accessible surface: 409.141  Positive charged surface: 255.34  Negative charged surface: 148.223  Volume: 200.5
  Hydrophobic surface: 283.324  Hydrophilic surface: 125.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00442089
ASINEX-ZINC06677317