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PUBCHEM-ZINC05733915

 MMsINC code: MMs03364552
Type: Neutral
Formula: C19H28O2
SMILES:   O(CC)c1ccc(OC\C=C(/CC\C=C(/CC)\C)\C)cc1
InChI:   InChI=1/C19H28O2/c1-5-16(3)8-7-9-17(4)14-15-21-19-12-10-18(11-13-19)20-6-2/h8,10-14H,5-7,9,15H2,1-4H3/b16-8+,17-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.431 g/mol  logS: -5.33896  SlogP: 5.5469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238123  Sterimol/B1: 2.16605  Sterimol/B2: 3.76722  Sterimol/B3: 4.1077
  Sterimol/B4: 5.75121  Sterimol/L: 21.2488 
 
 Surface and Volume Properties
  Accessible surface: 635.588  Positive charged surface: 433.717  Negative charged surface: 201.87  Volume: 327.125
  Hydrophobic surface: 549.69  Hydrophilic surface: 85.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.