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SIAL-ZINC04544121

 MMsINC code: MMs03921718
Type: Neutral
Formula: C19H34O3
SMILES:   O1C(CCCCC)C1C\C=C\CCCCCCCC(OC)=O
InChI:   InChI=1/C19H34O3/c1-3-4-11-14-17-18(22-17)15-12-9-7-5-6-8-10-13-16-19(20)21-2/h9,12,17-18H,3-8,10-11,13-16H2,1-2H3/b12-9+/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.478 g/mol  logS: -5.40596  SlogP: 5.1841  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0235841  Sterimol/B1: 2.24769  Sterimol/B2: 2.53027  Sterimol/B3: 5.16379
  Sterimol/B4: 5.94644  Sterimol/L: 25.9272 
 
 Surface and Volume Properties
  Accessible surface: 721.077  Positive charged surface: 561.742  Negative charged surface: 159.335  Volume: 353.625
  Hydrophobic surface: 612.646  Hydrophilic surface: 108.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.