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NCID-ZINC01586196

 MMsINC code: MMs02242404
Type: Ionized
Formula: C17H27O2-
SMILES:   O=C([O-])CCCC\C=C(\C)/C1C(C)(C)C1C=C(C)C
InChI:   InChI=1/C17H28O2/c1-12(2)11-14-16(17(14,4)5)13(3)9-7-6-8-10-15(18)19/h9,11,14,16H,6-8,10H2,1-5H3,(H,18,19)/p-1/b13-9+/t14-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=27.3221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.401 g/mol  logS: -5.72252  SlogP: 3.4814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113736  Sterimol/B1: 2.68239  Sterimol/B2: 3.04923  Sterimol/B3: 5.04337
  Sterimol/B4: 6.69946  Sterimol/L: 16.8323 
 
 Surface and Volume Properties
  Accessible surface: 565.737  Positive charged surface: 376.627  Negative charged surface: 189.11  Volume: 299.75
  Hydrophobic surface: 455.781  Hydrophilic surface: 109.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02242403
NCID-ZINC01586196