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SIAL-ZINC04789573

 MMsINC code: MMs03925370
Type: Neutral
Formula: C18H30O4
SMILES:   OC(=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)

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Potential Energy
Epot(MMFF94)=-5.09648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.434 g/mol  logS: -5.19034  SlogP: 4.62041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00878326  Sterimol/B1: 2.37499  Sterimol/B2: 2.37602  Sterimol/B3: 3.35482
  Sterimol/B4: 3.69236  Sterimol/L: 27.3396 
 
 Surface and Volume Properties
  Accessible surface: 693.159  Positive charged surface: 516.473  Negative charged surface: 176.687  Volume: 336.125
  Hydrophobic surface: 464.605  Hydrophilic surface: 228.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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: 0
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Ions/Tautomers related molecules


MMs03925371
SIAL-ZINC04789573