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CHEMDIV-ZINC00224248

 MMsINC code: MMs00844252
Type: Neutral
Formula: C12H14N2O4
SMILES:   O=C1NC=C(C=C1)C(=O)N1CCC(CC1)C(O)=O
InChI:   InChI=1/C12H14N2O4/c15-10-2-1-9(7-13-10)11(16)14-5-3-8(4-6-14)12(17)18/h1-2,7-8H,3-6H2,(H,13,15)(H,17,18)

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Potential Energy
Epot(MMFF94)=33.5006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -1.07121  SlogP: -0.1205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12966  Sterimol/B1: 2.42268  Sterimol/B2: 3.70421  Sterimol/B3: 4.43812
  Sterimol/B4: 4.74861  Sterimol/L: 13.5117 
 
 Surface and Volume Properties
  Accessible surface: 446.892  Positive charged surface: 278.811  Negative charged surface: 168.081  Volume: 224
  Hydrophobic surface: 246.093  Hydrophilic surface: 200.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00844253
CHEMDIV-ZINC00224248