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PUBCHEM-ZINC02041992

 MMsINC code: MMs02863348
Type: Ionized
Formula: C7H12NO4-
SMILES:   O=C([O-])CC([NH3+])CCCC(=O)[O-]
InChI:   InChI=1/C7H13NO4/c8-5(4-7(11)12)2-1-3-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-40.5877 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: 0.0712504  Sterimol/B1: 2.65228  Sterimol/B2: 2.95685  Sterimol/B3: 3.16669
  Sterimol/B4: 3.55186  Sterimol/L: 13.2454 
 
 Surface and Volume Properties
  Accessible surface: 362.744  Positive charged surface: 218.899  Negative charged surface: 143.845  Volume: 158.875
  Hydrophobic surface: 131.842  Hydrophilic surface: 230.902
 
 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:


MMs02863347
PUBCHEM-ZINC02041992