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PUBCHEM-ZINC05833338

 MMsINC code: MMs03406675
Type: Neutral
Formula: C17H26O3
SMILES:   O1C(C\C=C\C)C1\C=C\C1OC(=O)CCCCCCC1
InChI:   InChI=1/C17H26O3/c1-2-3-10-15-16(20-15)13-12-14-9-7-5-4-6-8-11-17(18)19-14/h2-3,12-16H,4-11H2,1H3/b3-2+,13-12+/t14-,15-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.392 g/mol  logS: -3.99974  SlogP: 3.9323  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0669001  Sterimol/B1: 3.4797  Sterimol/B2: 3.59179  Sterimol/B3: 3.88914
  Sterimol/B4: 5.97982  Sterimol/L: 16.5843 
 
 Surface and Volume Properties
  Accessible surface: 557.806  Positive charged surface: 402.164  Negative charged surface: 155.642  Volume: 296
  Hydrophobic surface: 486.125  Hydrophilic surface: 71.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.