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IBS-ZINC04039081

 MMsINC code: MMs01876503
Type: Neutral
Formula: C25H36O6
SMILES:   O1CCOC12CC(=O)C1(C3C(C4CCC(C(=O)C)C4(CC3OC(=O)C)C)CCC1C2)C
InChI:   InChI=1/C25H36O6/c1-14(26)18-7-8-19-17-6-5-16-11-25(29-9-10-30-25)13-21(28)24(16,4)22(17)20(31-15(2)27)12-23(18,19)3/h16-20,22H,5-13H2,1-4H3/t16-,17+,18-,19-,20+,22-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.557 g/mol  logS: -4.71951  SlogP: 3.698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142003  Sterimol/B1: 3.48289  Sterimol/B2: 4.93371  Sterimol/B3: 5.01096
  Sterimol/B4: 6.16606  Sterimol/L: 16.9161 
 
 Surface and Volume Properties
  Accessible surface: 629.853  Positive charged surface: 464.727  Negative charged surface: 165.126  Volume: 413.5
  Hydrophobic surface: 543.605  Hydrophilic surface: 86.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.