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PUBCHEM-ZINC06932354

 MMsINC code: MMs03906023
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+/m0/s1

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Potential Energy
Epot(MMFF94)=37.449 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: 0.203292  Sterimol/B1: 2.73139  Sterimol/B2: 2.8529  Sterimol/B3: 3.40974
  Sterimol/B4: 4.23771  Sterimol/L: 9.87053 
 
 Surface and Volume Properties
  Accessible surface: 305.489  Positive charged surface: 167.729  Negative charged surface: 137.76  Volume: 125.75
  Hydrophobic surface: 138.063  Hydrophilic surface: 167.426
 
 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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Parent related molecule:


MMs03906022
PUBCHEM-ZINC06932354