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PUBCHEM-ZINC02243671

 MMsINC code: MMs02884559
Type: Ionized
Formula: C8H14NO4-
SMILES:   O=C([O-])CCC[NH2+]CCCC(=O)[O-]
InChI:   InChI=1/C8H15NO4/c10-7(11)3-1-5-9-6-2-4-8(12)13/h9H,1-6H2,(H,10,11)(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.3477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.203 g/mol  logS: -0.01305  SlogP: -3.39  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358058  Sterimol/B1: 2.38166  Sterimol/B2: 2.3829  Sterimol/B3: 3.05157
  Sterimol/B4: 3.13984  Sterimol/L: 15.8037 
 
 Surface and Volume Properties
  Accessible surface: 408.299  Positive charged surface: 257.048  Negative charged surface: 151.251  Volume: 176.75
  Hydrophobic surface: 183.174  Hydrophilic surface: 225.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02884558
PUBCHEM-ZINC02243671