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PUBCHEM-ZINC01532901

 MMsINC code: MMs02813790
Type: Ionized
Formula: C7H10NO4-
SMILES:   O=C(NC(CCC=O)C(=O)[O-])C
InChI:   InChI=1/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=18.7245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.16 g/mol  logS: -0.143  SlogP: -1.7799  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145128  Sterimol/B1: 2.6972  Sterimol/B2: 2.72575  Sterimol/B3: 3.39464
  Sterimol/B4: 6.16435  Sterimol/L: 10.6612 
 
 Surface and Volume Properties
  Accessible surface: 359.006  Positive charged surface: 202.476  Negative charged surface: 156.529  Volume: 156.25
  Hydrophobic surface: 169.835  Hydrophilic surface: 189.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02813789
PUBCHEM-ZINC01532901