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PUBCHEM-ZINC02037221

 MMsINC code: MMs02861770
Type: Ionized
Formula: C6H10NO4-
SMILES:   O=C([O-])C([NH2+]CC)CC(=O)[O-]
InChI:   InChI=1/C6H11NO4/c1-2-7-4(6(10)11)3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.5268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.149 g/mol  logS: -0.0548  SlogP: -4.1718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145975  Sterimol/B1: 2.86239  Sterimol/B2: 3.1926  Sterimol/B3: 3.95885
  Sterimol/B4: 4.89588  Sterimol/L: 9.80852 
 
 Surface and Volume Properties
  Accessible surface: 335.365  Positive charged surface: 186.315  Negative charged surface: 149.049  Volume: 142
  Hydrophobic surface: 135.077  Hydrophilic surface: 200.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02861769
PUBCHEM-ZINC02037221