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PUBCHEM-ZINC06157425

 MMsINC code: MMs03568435
Type: Neutral
Formula: C7H10N2O4
SMILES:   OC(=O)C(NCCC#N)CC(O)=O
InChI:   InChI=1/C7H10N2O4/c8-2-1-3-9-5(7(12)13)4-6(10)11/h5,9H,1,3-4H2,(H,10,11)(H,12,13)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=14.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.167 g/mol  logS: 0.50963  SlogP: -0.582416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105749  Sterimol/B1: 2.44002  Sterimol/B2: 3.32548  Sterimol/B3: 3.95695
  Sterimol/B4: 5.63553  Sterimol/L: 11.8278 
 
 Surface and Volume Properties
  Accessible surface: 380.776  Positive charged surface: 242.493  Negative charged surface: 138.282  Volume: 163.625
  Hydrophobic surface: 114.326  Hydrophilic surface: 266.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03568436
PUBCHEM-ZINC06157425