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PUBCHEM-ZINC06118163

 MMsINC code: MMs03547195
Type: Neutral
Formula: C20H18O
SMILES:   OC1CC2CCCc3c2c2c1c1c(cc2cc3)cccc1
InChI:   InChI=1/C20H18O/c21-17-11-14-6-3-5-12-8-9-15-10-13-4-1-2-7-16(13)20(17)19(15)18(12)14/h1-2,4,7-10,14,17,21H,3,5-6,11H2/t14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.363 g/mol  logS: -6.69962  SlogP: 4.94547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465962  Sterimol/B1: 3.04664  Sterimol/B2: 3.29372  Sterimol/B3: 4.9203
  Sterimol/B4: 5.11307  Sterimol/L: 14.2566 
 
 Surface and Volume Properties
  Accessible surface: 483.269  Positive charged surface: 295.037  Negative charged surface: 167.803  Volume: 273.625
  Hydrophobic surface: 444.598  Hydrophilic surface: 38.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.