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PUBCHEM-ZINC05134584

 MMsINC code: MMs03209567
Type: Ionized
Formula: C6H8NO4-
SMILES:   O=C([O-])C1([NH3+])CCC1C(=O)[O-]
InChI:   InChI=1/C6H9NO4/c7-6(5(10)11)2-1-3(6)4(8)9/h3H,1-2,7H2,(H,8,9)(H,10,11)/p-1/t3-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=-18.5736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.133 g/mol  logS: -0.07895  SlogP: -4.1231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.549753  Sterimol/B1: 2.80312  Sterimol/B2: 2.86384  Sterimol/B3: 4.28184
  Sterimol/B4: 4.97989  Sterimol/L: 8.77836 
 
 Surface and Volume Properties
  Accessible surface: 304.23  Positive charged surface: 75.8673  Negative charged surface: 122.536  Volume: 129.875
  Hydrophobic surface: 106.106  Hydrophilic surface: 198.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  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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MMs03209566
PUBCHEM-ZINC05134584