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INDOFINE-ZINC04349789

 MMsINC code: MMs02092103
Type: Neutral
Formula: C22H22O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC=C(C(=O)c2cc1OC)c1ccc(O)cc1
InChI:   InChI=1/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19+,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.408 g/mol  logS: -3.36014  SlogP: 0.1957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.081906  Sterimol/B1: 2.29486  Sterimol/B2: 3.88737  Sterimol/B3: 4.69224
  Sterimol/B4: 8.94556  Sterimol/L: 18.9302 
 
 Surface and Volume Properties
  Accessible surface: 679.579  Positive charged surface: 478.636  Negative charged surface: 200.943  Volume: 383.5
  Hydrophobic surface: 434.138  Hydrophilic surface: 245.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.