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SIAL-ZINC04789573

 MMsINC code: MMs03925371
Type: Ionized
Formula: C18H28O4-2
SMILES:   O=C([O-])CCCCCCCC#CCCCCCCCC(=O)[O-]
InChI:   InChI=1/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h3-16H2,(H,19,20)(H,21,22)/p-2

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Potential Energy
Epot(MMFF94)=8.23552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.418 g/mol  logS: -5.71124  SlogP: 1.95101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00958583  Sterimol/B1: 2.37763  Sterimol/B2: 2.37886  Sterimol/B3: 3.49797
  Sterimol/B4: 3.93082  Sterimol/L: 26.9966 
 
 Surface and Volume Properties
  Accessible surface: 692.204  Positive charged surface: 478.795  Negative charged surface: 213.409  Volume: 331.375
  Hydrophobic surface: 465.686  Hydrophilic surface: 226.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs03925370
SIAL-ZINC04789573