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NCID-ZINC04692242

 MMsINC code: MMs02393859
Type: Neutral
Formula: C25H36O6
SMILES:   O1CCOC12CC13OC1CC1C4CCC(C(=O)COC(=O)C)C4(CCC1C3(CC2)C)C
InChI:   InChI=1/C25H36O6/c1-15(26)28-13-20(27)19-5-4-17-16-12-21-25(31-21)14-24(29-10-11-30-24)9-8-23(25,3)18(16)6-7-22(17,19)2/h16-19,21H,4-14H2,1-3H3/t16-,17-,18-,19+,21-,22-,23+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.557 g/mol  logS: -5.43742  SlogP: 3.6519  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0642686  Sterimol/B1: 2.2984  Sterimol/B2: 2.76222  Sterimol/B3: 4.61904
  Sterimol/B4: 8.06284  Sterimol/L: 19.7215 
 
 Surface and Volume Properties
  Accessible surface: 662.045  Positive charged surface: 476.033  Negative charged surface: 186.012  Volume: 413.875
  Hydrophobic surface: 540.446  Hydrophilic surface: 121.599
 
 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.