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NCID-ZINC01733664

 MMsINC code: MMs02356056
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-/m0/s1

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Potential Energy
Epot(MMFF94)=15.7127 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: 0.0936457  Sterimol/B1: 2.45295  Sterimol/B2: 3.30987  Sterimol/B3: 3.97007
  Sterimol/B4: 5.63089  Sterimol/L: 11.8234 
 
 Surface and Volume Properties
  Accessible surface: 379.545  Positive charged surface: 237.313  Negative charged surface: 142.232  Volume: 165
  Hydrophobic surface: 116.446  Hydrophilic surface: 263.099
 
 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


MMs02356057
NCID-ZINC01733664