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PUBCHEM-ZINC05247509

 MMsINC code: MMs03227544
Type: Neutral
Formula: C23H36O6
SMILES:   OC12CC(O)CCC1(C1C(C3CCC(C(OCC)=O)C3(CC1)C)CC2)C(OC)=O
InChI:   InChI=1/C23H36O6/c1-4-29-19(25)18-6-5-16-15-8-11-22(27)13-14(24)7-12-23(22,20(26)28-3)17(15)9-10-21(16,18)2/h14-18,24,27H,4-13H2,1-3H3/t14-,15+,16+,17+,18-,21-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.535 g/mol  logS: -4.51561  SlogP: 2.8373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274702  Sterimol/B1: 2.23633  Sterimol/B2: 4.10766  Sterimol/B3: 4.52385
  Sterimol/B4: 9.46946  Sterimol/L: 13.4895 
 
 Surface and Volume Properties
  Accessible surface: 587.874  Positive charged surface: 456.521  Negative charged surface: 131.353  Volume: 387.625
  Hydrophobic surface: 452.327  Hydrophilic surface: 135.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.