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PUBCHEM-ZINC05158156

 MMsINC code: MMs03214472
Type: Ionized
Formula: C10H16NO3-
SMILES:   O=C(NCCCCCC(=O)[O-])C(C)=C
InChI:   InChI=1/C10H17NO3/c1-8(2)10(14)11-7-5-3-4-6-9(12)13/h1,3-7H2,2H3,(H,11,14)(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=3.53954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.242 g/mol  logS: -1.01981  SlogP: -0.011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219976  Sterimol/B1: 2.19024  Sterimol/B2: 2.37448  Sterimol/B3: 2.37765
  Sterimol/B4: 5.31021  Sterimol/L: 16.4739 
 
 Surface and Volume Properties
  Accessible surface: 446.609  Positive charged surface: 276.178  Negative charged surface: 170.431  Volume: 204.75
  Hydrophobic surface: 270.315  Hydrophilic surface: 176.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs03214471
PUBCHEM-ZINC05158156