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PUBCHEM-ZINC06068028

 MMsINC code: MMs03520991
Type: Neutral
Formula: C23H34O6
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(C4(C(CC(O)CC4)CC3)CO)C(O)CC12C
InChI:   InChI=1/C23H34O6/c1-21-10-18(26)20-17(3-2-14-9-15(25)4-6-22(14,20)12-24)23(21,28)7-5-16(21)13-8-19(27)29-11-13/h8,14-18,20,24-26,28H,2-7,9-12H2,1H3/t14-,15+,16-,17-,18-,20-,21-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.519 g/mol  logS: -2.59023  SlogP: 1.5475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199623  Sterimol/B1: 3.72486  Sterimol/B2: 3.74416  Sterimol/B3: 5.67716
  Sterimol/B4: 5.76426  Sterimol/L: 16.6495 
 
 Surface and Volume Properties
  Accessible surface: 573.329  Positive charged surface: 415.289  Negative charged surface: 158.04  Volume: 379.125
  Hydrophobic surface: 343.218  Hydrophilic surface: 230.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.