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AURORAFEINCHEMIE-ZINC03843828

 MMsINC code: MMs00456789
Type: Neutral
Formula: C22H38O2
SMILES:   OC1CCC2C3C(CCC12C)C1(CCC(O)(CC1(CC3)C)CC)C
InChI:   InChI=1/C22H38O2/c1-5-22(24)13-12-21(4)17-9-11-20(3)16(6-7-18(20)23)15(17)8-10-19(21,2)14-22/h15-18,23-24H,5-14H2,1-4H3/t15-,16+,17-,18-,19-,20+,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.544 g/mol  logS: -5.69662  SlogP: 4.9212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144601  Sterimol/B1: 2.8351  Sterimol/B2: 3.36616  Sterimol/B3: 4.84644
  Sterimol/B4: 5.49951  Sterimol/L: 14.8813 
 
 Surface and Volume Properties
  Accessible surface: 532.435  Positive charged surface: 396.855  Negative charged surface: 135.58  Volume: 356.25
  Hydrophobic surface: 395.845  Hydrophilic surface: 136.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.