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AURORAFEINCHEMIE-ZINC03849595

 MMsINC code: MMs00457025
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)=221.238 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: 0.343598  Sterimol/B1: 2.5743  Sterimol/B2: 3.80408  Sterimol/B3: 5.91326
  Sterimol/B4: 8.23596  Sterimol/L: 13.7231 
 
 Surface and Volume Properties
  Accessible surface: 603.807  Positive charged surface: 478.031  Negative charged surface: 125.776  Volume: 414.625
  Hydrophobic surface: 527.999  Hydrophilic surface: 75.808
 
 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.