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AURORAFEINCHEMIE-ZINC03947515

 MMsINC code: MMs00458231
Type: Neutral
Formula: C23H22O7
SMILES:   O1c2c(CC1C(CO)=C)c1OC3C(c4cc(OC)c(OC)cc4OC3)C(=O)c1cc2
InChI:   InChI=1/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.422 g/mol  logS: -4.43045  SlogP: 2.67567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180131  Sterimol/B1: 2.31949  Sterimol/B2: 3.14925  Sterimol/B3: 7.34227
  Sterimol/B4: 7.54966  Sterimol/L: 16.1779 
 
 Surface and Volume Properties
  Accessible surface: 660.831  Positive charged surface: 484.001  Negative charged surface: 176.83  Volume: 371.875
  Hydrophobic surface: 494.745  Hydrophilic surface: 166.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.