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PUBCHEM-ZINC05828384

 MMsINC code: MMs03403880
Type: Ionized
Formula: C7H12NO4-
SMILES:   O=C([O-])CCC([NH3+])CCC(=O)[O-]
InChI:   InChI=1/C7H13NO4/c8-5(1-3-6(9)10)2-4-7(11)12/h5H,1-4,8H2,(H,9,10)(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.2567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.176 g/mol  logS: 0.06253  SlogP: -3.3429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943926  Sterimol/B1: 2.69437  Sterimol/B2: 2.75462  Sterimol/B3: 2.98268
  Sterimol/B4: 4.01824  Sterimol/L: 13.1625 
 
 Surface and Volume Properties
  Accessible surface: 367.783  Positive charged surface: 214.273  Negative charged surface: 153.51  Volume: 158.875
  Hydrophobic surface: 122.661  Hydrophilic surface: 245.122
 
 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:


MMs03403879
PUBCHEM-ZINC05828384