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PUBCHEM-ZINC05819777

 MMsINC code: MMs03398862
Type: Neutral
Formula: C21H34O2
SMILES:   Oc1c(cccc1O)CCCCCCCCC\C=C\CCCC
InChI:   InChI=1/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h5-6,15,17-18,22-23H,2-4,7-14,16H2,1H3/b6-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.501 g/mol  logS: -7.49711  SlogP: 6.50747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276294  Sterimol/B1: 2.1879  Sterimol/B2: 3.55857  Sterimol/B3: 4.45714
  Sterimol/B4: 7.10437  Sterimol/L: 23.4752 
 
 Surface and Volume Properties
  Accessible surface: 710.703  Positive charged surface: 537.907  Negative charged surface: 172.796  Volume: 364.25
  Hydrophobic surface: 581.851  Hydrophilic surface: 128.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.