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PUBCHEM-ZINC06930028

 MMsINC code: MMs03905186
Type: Ionized
Formula: C6H8NO3-
SMILES:   O=C1CC(NC1C)C(=O)[O-]
InChI:   InChI=1/C6H9NO3/c1-3-5(8)2-4(7-3)6(9)10/h3-4,7H,2H2,1H3,(H,9,10)/p-1/t3-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=39.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.134 g/mol  logS: -0.30309  SlogP: -1.9442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161124  Sterimol/B1: 2.5025  Sterimol/B2: 3.27056  Sterimol/B3: 3.45262
  Sterimol/B4: 4.68349  Sterimol/L: 9.7034 
 
 Surface and Volume Properties
  Accessible surface: 306.763  Positive charged surface: 170.405  Negative charged surface: 136.359  Volume: 126.875
  Hydrophobic surface: 129.252  Hydrophilic surface: 177.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs03905185
PUBCHEM-ZINC06930028