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PUBCHEM-ZINC06020494

 MMsINC code: MMs03495579
Type: Neutral
Formula: C19H26O2
SMILES:   O(CCC(CCC=C(C)C)C)C(=O)\C=C/c1ccccc1
InChI:   InChI=1/C19H26O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,8,10-13,17H,7,9,14-15H2,1-3H3/b13-12-/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.415 g/mol  logS: -5.68571  SlogP: 5.0156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488064  Sterimol/B1: 2.50569  Sterimol/B2: 3.35801  Sterimol/B3: 5.31985
  Sterimol/B4: 6.04667  Sterimol/L: 19.1802 
 
 Surface and Volume Properties
  Accessible surface: 608.211  Positive charged surface: 401.346  Negative charged surface: 206.865  Volume: 319.125
  Hydrophobic surface: 553.419  Hydrophilic surface: 54.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.