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AURORAFEINCHEMIE-ZINC03849599

 MMsINC code: MMs00457027
Type: Neutral
Formula: C25H38O6
SMILES:   O1CCOC12CCC1C3C(CCC12C)C1(C(CC(OC(=O)C)CC1)CC13OCCO1)C
InChI:   InChI=1/C25H38O6/c1-16(26)31-18-4-7-22(2)17(14-18)15-24(27-10-11-28-24)21-19(22)5-8-23(3)20(21)6-9-25(23)29-12-13-30-25/h17-21H,4-15H2,1-3H3/t17-,18-,19+,20-,21-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.573 g/mol  logS: -4.99762  SlogP: 4.0569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188523  Sterimol/B1: 2.05378  Sterimol/B2: 3.79388  Sterimol/B3: 6.78032
  Sterimol/B4: 7.22472  Sterimol/L: 16.9394 
 
 Surface and Volume Properties
  Accessible surface: 636.899  Positive charged surface: 498.679  Negative charged surface: 138.22  Volume: 417.125
  Hydrophobic surface: 557.131  Hydrophilic surface: 79.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.