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ASINEX-ZINC04090244

 MMsINC code: MMs00302411
Type: Neutral
Formula: C20H24O8
SMILES:   O1c2cc(ccc2OC1)C1C(C(OCC)=O)C(O)(CC(=O)C1C(OCC)=O)C
InChI:   InChI=1/C20H24O8/c1-4-25-18(22)16-12(21)9-20(3,24)17(19(23)26-5-2)15(16)11-6-7-13-14(8-11)28-10-27-13/h6-8,15-17,24H,4-5,9-10H2,1-3H3/t15-,16+,17+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.404 g/mol  logS: -2.72007  SlogP: 1.5813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261641  Sterimol/B1: 2.45678  Sterimol/B2: 3.19964  Sterimol/B3: 6.03573
  Sterimol/B4: 11.3235  Sterimol/L: 14.5924 
 
 Surface and Volume Properties
  Accessible surface: 631.984  Positive charged surface: 441.652  Negative charged surface: 190.332  Volume: 353.625
  Hydrophobic surface: 418.298  Hydrophilic surface: 213.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.