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NCID-ZINC04775120

 MMsINC code: MMs02403963
Type: Neutral
Formula: C22H36O2
SMILES:   OC1CCC2(C3C(CCC12C)C1(C(CC3)C(C)(C)C(=O)CC1)C)C
InChI:   InChI=1/C22H36O2/c1-19(2)16-7-6-15-14(20(16,3)11-9-17(19)23)8-12-22(5)18(24)10-13-21(15,22)4/h14-16,18,24H,6-13H2,1-5H3/t14-,15+,16-,18-,20-,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.528 g/mol  logS: -5.46537  SlogP: 4.9853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183811  Sterimol/B1: 3.01391  Sterimol/B2: 4.14114  Sterimol/B3: 4.32095
  Sterimol/B4: 5.42425  Sterimol/L: 14.0853 
 
 Surface and Volume Properties
  Accessible surface: 522.391  Positive charged surface: 373.003  Negative charged surface: 149.388  Volume: 349.375
  Hydrophobic surface: 380.353  Hydrophilic surface: 142.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.