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OAKWOOD-ZINC02554063

 MMsINC code: MMs02545969
Type: Neutral
Formula: C12H12N2O3
SMILES:   O(Cn1nc(cc1)C(O)=O)c1ccccc1C
InChI:   InChI=1/C12H12N2O3/c1-9-4-2-3-5-11(9)17-8-14-7-6-10(13-14)12(15)16/h2-7H,8H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=63.8207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -1.54794  SlogP: 2.19262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0086561  Sterimol/B1: 2.02282  Sterimol/B2: 2.37853  Sterimol/B3: 2.51219
  Sterimol/B4: 6.72525  Sterimol/L: 14.9767 
 
 Surface and Volume Properties
  Accessible surface: 451.828  Positive charged surface: 250.703  Negative charged surface: 201.125  Volume: 218.5
  Hydrophobic surface: 297.327  Hydrophilic surface: 154.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02545970
OAKWOOD-ZINC02554063