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AURORAFEINCHEMIE-ZINC04039690

 MMsINC code: MMs00463884
Type: Neutral
Formula: C25H40O6
SMILES:   O1CCOC1(C)C1CCC2C3C(C4(C(CC5(OCCO5)CC4)CC3)C)C(O)CC12CO
InChI:   InChI=1/C25H40O6/c1-22-7-8-25(30-11-12-31-25)13-16(22)3-4-17-18-5-6-20(23(2)28-9-10-29-23)24(18,15-26)14-19(27)21(17)22/h16-21,26-27H,3-15H2,1-2H3/t16-,17+,18+,19+,20-,21+,22-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.589 g/mol  logS: -4.56679  SlogP: 3.0946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100978  Sterimol/B1: 2.36064  Sterimol/B2: 3.86975  Sterimol/B3: 5.0474
  Sterimol/B4: 5.29084  Sterimol/L: 17.86 
 
 Surface and Volume Properties
  Accessible surface: 623.935  Positive charged surface: 516.115  Negative charged surface: 107.821  Volume: 416.5
  Hydrophobic surface: 513.452  Hydrophilic surface: 110.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.