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CHEMBRIDGE-ZINC02472231

 MMsINC code: MMs00709903
Type: Ionized
Formula: C10H18NO3-
SMILES:   O=C(NC(CC)C(=O)[O-])CCCCC
InChI:   InChI=1/C10H19NO3/c1-3-5-6-7-9(12)11-8(4-2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=15.7164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.258 g/mol  logS: -2.30317  SlogP: 0.2114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488883  Sterimol/B1: 2.71863  Sterimol/B2: 3.39899  Sterimol/B3: 4.17678
  Sterimol/B4: 4.44565  Sterimol/L: 14.8877 
 
 Surface and Volume Properties
  Accessible surface: 450.94  Positive charged surface: 308.085  Negative charged surface: 142.854  Volume: 208.5
  Hydrophobic surface: 291.68  Hydrophilic surface: 159.26
 
 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:


MMs00709902
CHEMBRIDGE-ZINC02472231