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CHEMDIV-ZINC05369981

 MMsINC code: MMs00995967
Type: Neutral
Formula: C20H26O5
SMILES:   O1C2C3C(C)(C(=O)CCC3(C)C(O)(CCc3ccoc3)C(C2)C)C1=O
InChI:   InChI=1/C20H26O5/c1-12-10-14-16-18(2,7-5-15(21)19(16,3)17(22)25-14)20(12,23)8-4-13-6-9-24-11-13/h6,9,11-12,14,16,23H,4-5,7-8,10H2,1-3H3/t12-,14+,16-,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.423 g/mol  logS: -3.20551  SlogP: 2.90017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15542  Sterimol/B1: 2.43492  Sterimol/B2: 3.66457  Sterimol/B3: 3.70236
  Sterimol/B4: 8.0726  Sterimol/L: 15.4256 
 
 Surface and Volume Properties
  Accessible surface: 526.693  Positive charged surface: 289.655  Negative charged surface: 237.038  Volume: 326
  Hydrophobic surface: 361.388  Hydrophilic surface: 165.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.