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NCID-ZINC01563513

 MMsINC code: MMs02225279
Type: Neutral
Formula: C21H20O7
SMILES:   O1c2c(OC1)cc1c(c2)C(C(C=C1)C(O)=O)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C21H20O7/c1-24-17-7-12(8-18(25-2)20(17)26-3)19-13(21(22)23)5-4-11-6-15-16(9-14(11)19)28-10-27-15/h4-9,13,19H,10H2,1-3H3,(H,22,23)/t13-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.384 g/mol  logS: -3.54915  SlogP: 3.3006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319021  Sterimol/B1: 2.25122  Sterimol/B2: 4.58778  Sterimol/B3: 5.21856
  Sterimol/B4: 8.64462  Sterimol/L: 15.0539 
 
 Surface and Volume Properties
  Accessible surface: 597.44  Positive charged surface: 469.434  Negative charged surface: 128.006  Volume: 342.5
  Hydrophobic surface: 442.889  Hydrophilic surface: 154.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs02225280
NCID-ZINC01563513