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KEYORGANICS-ZINC03125684

 MMsINC code: MMs02112861
Type: Neutral
Formula: C12H12N2O3
SMILES:   OC1CC2N(C1)C(=O)N(C2=O)c1ccccc1
InChI:   InChI=1/C12H12N2O3/c15-9-6-10-11(16)14(12(17)13(10)7-9)8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=78.1534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -1.90043  SlogP: 0.5884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495119  Sterimol/B1: 3.03123  Sterimol/B2: 3.5031  Sterimol/B3: 3.78715
  Sterimol/B4: 4.18375  Sterimol/L: 13.3679 
 
 Surface and Volume Properties
  Accessible surface: 418.932  Positive charged surface: 259.579  Negative charged surface: 159.353  Volume: 207.625
  Hydrophobic surface: 299.887  Hydrophilic surface: 119.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.