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PUBCHEM-ZINC05551083

 MMsINC code: MMs03304685
Type: Neutral
Formula: C18H30O3
SMILES:   O1C(CCCCC)C(=O)C\C=C/CCCCCCCC1=O
InChI:   InChI=1/C18H30O3/c1-2-3-10-14-17-16(19)13-11-8-6-4-5-7-9-12-15-18(20)21-17/h8,11,17H,2-7,9-10,12-15H2,1H3/b11-8-/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=81.5752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.435 g/mol  logS: -5.28122  SlogP: 4.7382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632459  Sterimol/B1: 2.47433  Sterimol/B2: 4.00185  Sterimol/B3: 5.07866
  Sterimol/B4: 6.26122  Sterimol/L: 16.5389 
 
 Surface and Volume Properties
  Accessible surface: 557.748  Positive charged surface: 431.031  Negative charged surface: 126.717  Volume: 318.375
  Hydrophobic surface: 482.396  Hydrophilic surface: 75.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.