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PUBCHEM-ZINC05973096

 MMsINC code: MMs03468605
Type: Neutral
Formula: C18H34O3
SMILES:   OC(=O)C(CCCCCC)C\C(=C\CCC(CCO)C)\C
InChI:   InChI=1/C18H34O3/c1-4-5-6-7-11-17(18(20)21)14-16(3)10-8-9-15(2)12-13-19/h10,15,17,19H,4-9,11-14H2,1-3H3,(H,20,21)/b16-10-/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.467 g/mol  logS: -5.01802  SlogP: 4.7927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614265  Sterimol/B1: 3.14005  Sterimol/B2: 3.23613  Sterimol/B3: 3.94833
  Sterimol/B4: 8.83592  Sterimol/L: 17.5503 
 
 Surface and Volume Properties
  Accessible surface: 641.886  Positive charged surface: 480.025  Negative charged surface: 161.862  Volume: 337.5
  Hydrophobic surface: 471.024  Hydrophilic surface: 170.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03468606
PUBCHEM-ZINC05973096