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AURORAFEINCHEMIE-ZINC03849921

 MMsINC code: MMs00457170
Type: Neutral
Formula: C23H36O2
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(CC(=CC1)CC)CC3)C
InChI:   InChI=1/C23H36O2/c1-5-16-10-12-22(3)17(14-16)6-7-18-19-8-9-21(25-15(2)24)23(19,4)13-11-20(18)22/h10,17-21H,5-9,11-14H2,1-4H3/t17-,18+,19+,20-,21-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.539 g/mol  logS: -6.92335  SlogP: 5.9071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991221  Sterimol/B1: 3.29159  Sterimol/B2: 3.71917  Sterimol/B3: 4.60008
  Sterimol/B4: 4.9324  Sterimol/L: 18.2346 
 
 Surface and Volume Properties
  Accessible surface: 579.132  Positive charged surface: 416.027  Negative charged surface: 163.105  Volume: 367.75
  Hydrophobic surface: 489.677  Hydrophilic surface: 89.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.