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ASINEX-ZINC04587604

 MMsINC code: MMs00353921
Type: Neutral
Formula: C20H28O
SMILES:   O1C(C(CCC1C)/C(=C/CC=C(C)C)/C)c1ccccc1
InChI:   InChI=1/C20H28O/c1-15(2)9-8-10-16(3)19-14-13-17(4)21-20(19)18-11-6-5-7-12-18/h5-7,9-12,17,19-20H,8,13-14H2,1-4H3/b16-10-/t17-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.443 g/mol  logS: -5.26612  SlogP: 5.9409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167943  Sterimol/B1: 2.71488  Sterimol/B2: 4.6236  Sterimol/B3: 5.3353
  Sterimol/B4: 5.44017  Sterimol/L: 14.4353 
 
 Surface and Volume Properties
  Accessible surface: 535.406  Positive charged surface: 370.519  Negative charged surface: 164.887  Volume: 317.375
  Hydrophobic surface: 497.349  Hydrophilic surface: 38.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.