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PUBCHEM-ZINC05651529

 MMsINC code: MMs03337776
Type: Neutral
Formula: C20H28O2
SMILES:   OC1CCC2C3C(c4c(cc(O)cc4)CC3)C(CC12C)CC
InChI:   InChI=1/C20H28O2/c1-3-12-11-20(2)17(8-9-18(20)22)16-6-4-13-10-14(21)5-7-15(13)19(12)16/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)=122.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.442 g/mol  logS: -5.24883  SlogP: 4.24527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120692  Sterimol/B1: 2.40029  Sterimol/B2: 2.5541  Sterimol/B3: 4.71295
  Sterimol/B4: 8.68641  Sterimol/L: 14.6401 
 
 Surface and Volume Properties
  Accessible surface: 516.756  Positive charged surface: 375.181  Negative charged surface: 141.575  Volume: 312.625
  Hydrophobic surface: 388.118  Hydrophilic surface: 128.638
 
 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.