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PUBCHEM-ZINC05134786

 MMsINC code: MMs03209759
Type: Ionized
Formula: C6H10NO3-
SMILES:   OC1(CCC1N)CC(=O)[O-]
InChI:   InChI=1/C6H11NO3/c7-4-1-2-6(4,10)3-5(8)9/h4,10H,1-3,7H2,(H,8,9)/p-1/t4-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=12.8113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.15 g/mol  logS: 0.23005  SlogP: -2.0214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297127  Sterimol/B1: 2.68336  Sterimol/B2: 3.05244  Sterimol/B3: 3.44057
  Sterimol/B4: 4.47883  Sterimol/L: 9.23345 
 
 Surface and Volume Properties
  Accessible surface: 302.889  Positive charged surface: 92.2655  Negative charged surface: 99.4819  Volume: 131.125
  Hydrophobic surface: 137.693  Hydrophilic surface: 165.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03209758
PUBCHEM-ZINC05134786