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NCID-ZINC01729725

 MMsINC code: MMs02352883
Type: Neutral
Formula: C7H11NO4
SMILES:   OC(=O)C1CCC(NC1)C(O)=O
InChI:   InChI=1/C7H11NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=15.0535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: 0.34198  SlogP: -0.4762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102407  Sterimol/B1: 2.33949  Sterimol/B2: 2.92006  Sterimol/B3: 2.94949
  Sterimol/B4: 4.83023  Sterimol/L: 11.9794 
 
 Surface and Volume Properties
  Accessible surface: 342.786  Positive charged surface: 230.409  Negative charged surface: 112.377  Volume: 151
  Hydrophobic surface: 136.58  Hydrophilic surface: 206.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02352884
NCID-ZINC01729725