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VITASM-ZINC04690058

 MMsINC code: MMs03956975
Type: Ionized
Formula: C11H18NO3-
SMILES:   O=C(N1CCCC1)CC(CC(=O)[O-])(C)C
InChI:   InChI=1/C11H19NO3/c1-11(2,8-10(14)15)7-9(13)12-5-3-4-6-12/h3-8H2,1-2H3,(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=28.5492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.269 g/mol  logS: -1.46184  SlogP: 0.1651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100594  Sterimol/B1: 2.38767  Sterimol/B2: 2.67126  Sterimol/B3: 4.91907
  Sterimol/B4: 5.10666  Sterimol/L: 13.4351 
 
 Surface and Volume Properties
  Accessible surface: 429.21  Positive charged surface: 300.439  Negative charged surface: 128.772  Volume: 215.625
  Hydrophobic surface: 291.997  Hydrophilic surface: 137.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03956974
VITASM-ZINC04690058