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ENAMINE-ZINC05257871

 MMsINC code: MMs01602851
Type: Ionized
Formula: C19H25O2-
SMILES:   O=C([O-])CCCCCCCCC#CC#CCCCC#CC
InChI:   InChI=1/C19H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h4-6,11-18H2,1H3,(H,20,21)/p-1

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Potential Energy
Epot(MMFF94)=4.07723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.407 g/mol  logS: -6.71348  SlogP: 3.05752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00824532  Sterimol/B1: 2.15522  Sterimol/B2: 2.36912  Sterimol/B3: 2.39338
  Sterimol/B4: 5.23862  Sterimol/L: 26.8725 
 
 Surface and Volume Properties
  Accessible surface: 699.828  Positive charged surface: 445.485  Negative charged surface: 200.27  Volume: 327.375
  Hydrophobic surface: 525.296  Hydrophilic surface: 174.532
 
 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:


MMs01602850
ENAMINE-ZINC05257871