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PUBCHEM-ZINC05828634

 MMsINC code: MMs03404060
Type: Ionized
Formula: C6H8NO4-
SMILES:   O=C([O-])C1C[NH2+]CC1C(=O)[O-]
InChI:   InChI=1/C6H9NO4/c8-5(9)3-1-7-2-4(3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/p-1/t3-,4+

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Potential Energy
Epot(MMFF94)=-24.8477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.133 g/mol  logS: 0.49253  SlogP: -4.7044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.40054  Sterimol/B1: 2.38521  Sterimol/B2: 3.32412  Sterimol/B3: 3.33546
  Sterimol/B4: 5.95056  Sterimol/L: 8.72474 
 
 Surface and Volume Properties
  Accessible surface: 302.767  Positive charged surface: 182.033  Negative charged surface: 120.735  Volume: 129.875
  Hydrophobic surface: 104.122  Hydrophilic surface: 198.645
 
 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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Parent related molecule:


MMs03404059
PUBCHEM-ZINC05828634