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PUBCHEM-ZINC03645698

 MMsINC code: MMs03032709
Type: Neutral
Formula: C18H32O2
SMILES:   OC(=O)CCCCCCCCC1CC=CCC1CCC
InChI:   InChI=1/C18H32O2/c1-2-11-16-13-9-10-14-17(16)12-7-5-3-4-6-8-15-18(19)20/h9-10,16-17H,2-8,11-15H2,1H3,(H,19,20)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.452 g/mol  logS: -6.25745  SlogP: 5.5743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246092  Sterimol/B1: 1.99495  Sterimol/B2: 2.78983  Sterimol/B3: 3.17387
  Sterimol/B4: 8.98707  Sterimol/L: 19.3303 
 
 Surface and Volume Properties
  Accessible surface: 616.07  Positive charged surface: 468.288  Negative charged surface: 147.782  Volume: 318.125
  Hydrophobic surface: 460.751  Hydrophilic surface: 155.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03032710
PUBCHEM-ZINC03645698