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PUBCHEM-ZINC05651526

 MMsINC code: MMs03337773
Type: Neutral
Formula: C20H28O2
SMILES:   OC1C2(C(CC1CC)C1C(CC2)c2c(cc(O)cc2)CC1)C
InChI:   InChI=1/C20H28O2/c1-3-12-11-18-17-6-4-13-10-14(21)5-7-15(13)16(17)8-9-20(18,2)19(12)22/h5,7,10,12,16-19,21-22H,3-4,6,8-9,11H2,1-2H3/t12-,16+,17+,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.442 g/mol  logS: -4.93538  SlogP: 4.24527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816706  Sterimol/B1: 2.73773  Sterimol/B2: 3.09493  Sterimol/B3: 3.68389
  Sterimol/B4: 6.57518  Sterimol/L: 15.6668 
 
 Surface and Volume Properties
  Accessible surface: 522.821  Positive charged surface: 378.161  Negative charged surface: 144.66  Volume: 312.125
  Hydrophobic surface: 404.098  Hydrophilic surface: 118.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.