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PUBCHEM-ZINC05471488

 MMsINC code: MMs03279208
Type: Neutral
Formula: C13H13NO2
SMILES:   OC(=O)c1[nH]c(cc1)-c1ccc(cc1)CC
InChI:   InChI=1/C13H13NO2/c1-2-9-3-5-10(6-4-9)11-7-8-12(14-11)13(15)16/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)=22.2971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -3.33474  SlogP: 2.94227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245726  Sterimol/B1: 2.05417  Sterimol/B2: 3.38875  Sterimol/B3: 3.45094
  Sterimol/B4: 4.54244  Sterimol/L: 15.1052 
 
 Surface and Volume Properties
  Accessible surface: 439.294  Positive charged surface: 243.095  Negative charged surface: 196.199  Volume: 214
  Hydrophobic surface: 287.429  Hydrophilic surface: 151.865
 
 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


MMs03279209
PUBCHEM-ZINC05471488