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AURORAFEINCHEMIE-ZINC04071815

 MMsINC code: MMs00465585
Type: Neutral
Formula: C20H22O8
SMILES:   O(C)c1ccc(cc1)COC(C(OCc1ccc(OC)cc1)C(O)=O)C(O)=O
InChI:   InChI=1/C20H22O8/c1-25-15-7-3-13(4-8-15)11-27-17(19(21)22)18(20(23)24)28-12-14-5-9-16(26-2)10-6-14/h3-10,17-18H,11-12H2,1-2H3,(H,21,22)(H,23,24)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.388 g/mol  logS: -3.50406  SlogP: 2.8764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138803  Sterimol/B1: 2.34917  Sterimol/B2: 4.3091  Sterimol/B3: 4.9408
  Sterimol/B4: 9.31084  Sterimol/L: 15.7882 
 
 Surface and Volume Properties
  Accessible surface: 673.192  Positive charged surface: 447.084  Negative charged surface: 226.108  Volume: 362.125
  Hydrophobic surface: 490.917  Hydrophilic surface: 182.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00465586
AURORAFEINCHEMIE-ZINC04071815