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CHEMBLOCK-ZINC04199000

 MMsINC code: MMs00546604
Type: Neutral
Formula: C21H26O2
SMILES:   O(CC=C)c1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C
InChI:   InChI=1/C21H26O2/c1-3-12-23-15-5-7-16-14(13-15)4-6-18-17(16)10-11-21(2)19(18)8-9-20(21)22/h3,5,7,13,17-19H,1,4,6,8-12H2,2H3/t17-,18+,19+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.437 g/mol  logS: -5.02114  SlogP: 4.67657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055913  Sterimol/B1: 2.78242  Sterimol/B2: 3.33318  Sterimol/B3: 4.36967
  Sterimol/B4: 5.56839  Sterimol/L: 17.4801 
 
 Surface and Volume Properties
  Accessible surface: 550.344  Positive charged surface: 358.395  Negative charged surface: 191.949  Volume: 319
  Hydrophobic surface: 432.998  Hydrophilic surface: 117.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.