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PUBCHEM-ZINC04202577

 MMsINC code: MMs03098893
Type: Neutral
Formula: C9H13NO2
SMILES:   OC(=O)CCc1c(c[nH]c1C)C
InChI:   InChI=1/C9H13NO2/c1-6-5-10-7(2)8(6)3-4-9(11)12/h5,10H,3-4H2,1-2H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=3.68531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -0.21475  SlogP: 1.64871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108772  Sterimol/B1: 2.07394  Sterimol/B2: 2.7167  Sterimol/B3: 2.8951
  Sterimol/B4: 7.20717  Sterimol/L: 11.3703 
 
 Surface and Volume Properties
  Accessible surface: 371.878  Positive charged surface: 236.13  Negative charged surface: 135.748  Volume: 168.75
  Hydrophobic surface: 217.061  Hydrophilic surface: 154.817
 
 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


MMs03098894
PUBCHEM-ZINC04202577