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PUBCHEM-ZINC03793713

 MMsINC code: MMs03076335
Type: Neutral
Formula: C20H26O2
SMILES:   OC12CCC3(C4C(CCC13C)c1c(cc(O)cc1)CC4)CC2
InChI:   InChI=1/C20H26O2/c1-18-7-6-16-15-4-3-14(21)12-13(15)2-5-17(16)19(18)8-10-20(18,22)11-9-19/h3-4,12,16-17,21-22H,2,5-11H2,1H3/t16-,17-,18+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.426 g/mol  logS: -4.64533  SlogP: 4.14337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140678  Sterimol/B1: 1.969  Sterimol/B2: 3.56085  Sterimol/B3: 5.09043
  Sterimol/B4: 5.64992  Sterimol/L: 14.7377 
 
 Surface and Volume Properties
  Accessible surface: 494.214  Positive charged surface: 344.782  Negative charged surface: 149.432  Volume: 300.625
  Hydrophobic surface: 386.064  Hydrophilic surface: 108.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.