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PUBCHEM-ZINC03833958

 MMsINC code: MMs03077526
Type: Neutral
Formula: C9H14N2O4
SMILES:   OC1C=C(CC(N)C1NC(=O)C)C(O)=O
InChI:   InChI=1/C9H14N2O4/c1-4(12)11-8-6(10)2-5(9(14)15)3-7(8)13/h3,6-8,13H,2,10H2,1H3,(H,11,12)(H,14,15)/t6-,7+,8+/m0/s1

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Potential Energy
Epot(MMFF94)=28.5134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.221 g/mol  logS: 0.1987  SlogP: -1.406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643559  Sterimol/B1: 3.09081  Sterimol/B2: 3.13388  Sterimol/B3: 4.41318
  Sterimol/B4: 4.6955  Sterimol/L: 13.2501 
 
 Surface and Volume Properties
  Accessible surface: 405.665  Positive charged surface: 274.864  Negative charged surface: 130.801  Volume: 191.625
  Hydrophobic surface: 171.462  Hydrophilic surface: 234.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.