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SIAL-ZINC04533158

 MMsINC code: MMs03918578
Type: Neutral
Formula: C25H38O6
SMILES:   O(C(=O)C)C1C2C3CCC(C(OC)=O)C3(CCC2C2(C(C1)CC(OC(=O)C)CC2)C)C
InChI:   InChI=1/C25H38O6/c1-14(26)30-17-8-10-24(3)16(12-17)13-21(31-15(2)27)22-18-6-7-20(23(28)29-5)25(18,4)11-9-19(22)24/h16-22H,6-13H2,1-5H3/t16-,17-,18+,19+,20+,21+,22-,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.573 g/mol  logS: -5.53799  SlogP: 4.2916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181201  Sterimol/B1: 3.66954  Sterimol/B2: 4.33933  Sterimol/B3: 4.94426
  Sterimol/B4: 7.36252  Sterimol/L: 17.1499 
 
 Surface and Volume Properties
  Accessible surface: 658.001  Positive charged surface: 476.626  Negative charged surface: 181.375  Volume: 424.25
  Hydrophobic surface: 548.58  Hydrophilic surface: 109.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.