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PUBCHEM-ZINC02043334

 MMsINC code: MMs02864013
Type: Ionized
Formula: C7H12NO3-
SMILES:   O=C([O-])CCCC(NC=O)C
InChI:   InChI=1/C7H13NO3/c1-6(8-5-9)3-2-4-7(10)11/h5-6H,2-4H2,1H3,(H,8,9)(H,10,11)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-1.62237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.177 g/mol  logS: -0.52835  SlogP: -0.9589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900825  Sterimol/B1: 2.39747  Sterimol/B2: 2.72677  Sterimol/B3: 2.81955
  Sterimol/B4: 5.50367  Sterimol/L: 11.8498 
 
 Surface and Volume Properties
  Accessible surface: 362.191  Positive charged surface: 234.623  Negative charged surface: 127.568  Volume: 156
  Hydrophobic surface: 171.532  Hydrophilic surface: 190.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs02864012
PUBCHEM-ZINC02043334