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AURORAFEINCHEMIE-ZINC03844050

 MMsINC code: MMs00456881
Type: Neutral
Formula: C22H36O2
SMILES:   OC1CCC2C3C(CCC12C)C1(CCC(CC1(CC3)C)C(=O)C)C
InChI:   InChI=1/C22H36O2/c1-14(23)15-7-12-22(4)18-9-11-21(3)17(5-6-19(21)24)16(18)8-10-20(22,2)13-15/h15-19,24H,5-13H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.528 g/mol  logS: -6.09227  SlogP: 4.9853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159977  Sterimol/B1: 2.82946  Sterimol/B2: 3.83655  Sterimol/B3: 4.39414
  Sterimol/B4: 6.06854  Sterimol/L: 15.4332 
 
 Surface and Volume Properties
  Accessible surface: 546.536  Positive charged surface: 397.646  Negative charged surface: 148.89  Volume: 348.875
  Hydrophobic surface: 430.061  Hydrophilic surface: 116.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.