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NCID-ZINC01606230

 MMsINC code: MMs02258242
Type: Ionized
Formula: C16H29O2-
SMILES:   O=C([O-])C(CCC1CCCCC1)CCCCCC
InChI:   InChI=1/C16H30O2/c1-2-3-4-8-11-15(16(17)18)13-12-14-9-6-5-7-10-14/h14-15H,2-13H2,1H3,(H,17,18)/p-1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=12.9563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.406 g/mol  logS: -6.33833  SlogP: 3.6834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391754  Sterimol/B1: 3.12766  Sterimol/B2: 3.72466  Sterimol/B3: 4.48556
  Sterimol/B4: 4.6532  Sterimol/L: 18.9689 
 
 Surface and Volume Properties
  Accessible surface: 562.1  Positive charged surface: 426.54  Negative charged surface: 135.56  Volume: 287.875
  Hydrophobic surface: 470.767  Hydrophilic surface: 91.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02258241
NCID-ZINC01606230