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ENAMINE-ZINC02169935

 MMsINC code: MMs01248340
Type: Ionized
Formula: C18H27O2-
SMILES:   O=C([O-])CCCCCCCCC#CC#CCCCCC
InChI:   InChI=1/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,10-17H2,1H3,(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=1.03798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.412 g/mol  logS: -6.94016  SlogP: 3.44422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00884448  Sterimol/B1: 2.37425  Sterimol/B2: 2.37527  Sterimol/B3: 3.13048
  Sterimol/B4: 3.79693  Sterimol/L: 26.0278 
 
 Surface and Volume Properties
  Accessible surface: 680.586  Positive charged surface: 458.824  Negative charged surface: 164.93  Volume: 319.375
  Hydrophobic surface: 525.593  Hydrophilic surface: 154.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs01248339
ENAMINE-ZINC02169935