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PUBCHEM-ZINC03748206

 MMsINC code: MMs03068719
Type: Neutral
Formula: C13H14N2O2
SMILES:   OC(=O)c1[nH]nc(c1)-c1cc(C)c(cc1C)C
InChI:   InChI=1/C13H14N2O2/c1-7-4-9(3)10(5-8(7)2)11-6-12(13(16)17)15-14-11/h4-6H,1-3H3,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=54.3598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -3.76018  SlogP: 2.70016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141965  Sterimol/B1: 2.51245  Sterimol/B2: 2.52084  Sterimol/B3: 4.71123
  Sterimol/B4: 4.81916  Sterimol/L: 14.405 
 
 Surface and Volume Properties
  Accessible surface: 450.479  Positive charged surface: 266.097  Negative charged surface: 184.382  Volume: 223.875
  Hydrophobic surface: 296.976  Hydrophilic surface: 153.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03068720
PUBCHEM-ZINC03748206