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PUBCHEM-ZINC01433076

 MMsINC code: MMs02805109
Type: Ionized
Formula: C13H22NO4-
SMILES:   O(C(C)(C)C)C(=O)NC1(CCCCCC1)C(=O)[O-]
InChI:   InChI=1/C13H23NO4/c1-12(2,3)18-11(17)14-13(10(15)16)8-6-4-5-7-9-13/h4-9H2,1-3H3,(H,14,17)(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=40.2141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.322 g/mol  logS: -3.06421  SlogP: 1.354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191934  Sterimol/B1: 2.8656  Sterimol/B2: 3.22333  Sterimol/B3: 4.71984
  Sterimol/B4: 6.33598  Sterimol/L: 12.1441 
 
 Surface and Volume Properties
  Accessible surface: 480.705  Positive charged surface: 327.484  Negative charged surface: 153.221  Volume: 256.625
  Hydrophobic surface: 338.317  Hydrophilic surface: 142.388
 
 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:


MMs02805108
PUBCHEM-ZINC01433076