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PUBCHEM-ZINC03873052

 MMsINC code: MMs03081687
Type: Ionized
Formula: C6H8NO4-
SMILES:   O=C([O-])C1CC([NH2+]C1)C(=O)[O-]
InChI:   InChI=1/C6H9NO4/c8-5(9)3-1-4(6(10)11)7-2-3/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/p-1/t3-,4+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.60546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.133 g/mol  logS: 0.04724  SlogP: -4.5619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228957  Sterimol/B1: 2.44855  Sterimol/B2: 2.61965  Sterimol/B3: 3.46698
  Sterimol/B4: 4.52501  Sterimol/L: 9.7095 
 
 Surface and Volume Properties
  Accessible surface: 308.722  Positive charged surface: 174.894  Negative charged surface: 133.828  Volume: 130.125
  Hydrophobic surface: 103.939  Hydrophilic surface: 204.783
 
 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:


MMs03081686
PUBCHEM-ZINC03873052