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PUBCHEM-ZINC02046421

 MMsINC code: MMs02864998
Type: Ionized
Formula: C10H18NO3-
SMILES:   O=C(NC(CCCCCC)C(=O)[O-])C
InChI:   InChI=1/C10H19NO3/c1-3-4-5-6-7-9(10(13)14)11-8(2)12/h9H,3-7H2,1-2H3,(H,11,12)(H,13,14)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=16.9005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.258 g/mol  logS: -2.61662  SlogP: 0.2114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623723  Sterimol/B1: 3.01338  Sterimol/B2: 3.15696  Sterimol/B3: 4.04707
  Sterimol/B4: 5.94972  Sterimol/L: 13.426 
 
 Surface and Volume Properties
  Accessible surface: 451.59  Positive charged surface: 301.018  Negative charged surface: 150.571  Volume: 207.375
  Hydrophobic surface: 304.646  Hydrophilic surface: 146.944
 
 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:


MMs02864997
PUBCHEM-ZINC02046421