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PUBCHEM-ZINC05667074

 MMsINC code: MMs03340482
Type: Neutral
Formula: C13H13NO2
SMILES:   OC(=O)c1[nH]c(-c2ccccc2)c(c1)CC
InChI:   InChI=1/C13H13NO2/c1-2-9-8-11(13(15)16)14-12(9)10-6-4-3-5-7-10/h3-8,14H,2H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -3.02129  SlogP: 2.94227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118703  Sterimol/B1: 2.11687  Sterimol/B2: 2.43501  Sterimol/B3: 4.41342
  Sterimol/B4: 6.85893  Sterimol/L: 12.9547 
 
 Surface and Volume Properties
  Accessible surface: 434.732  Positive charged surface: 260.213  Negative charged surface: 174.519  Volume: 216
  Hydrophobic surface: 285.192  Hydrophilic surface: 149.54
 
 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


MMs03340483
PUBCHEM-ZINC05667074