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NCID-ZINC06041522

 MMsINC code: MMs02519731
Type: Neutral
Formula: C21H20O10
SMILES:   O1C(C(O)C(O)C(O)C1CO)c1c2OC=C(C(=O)c2c(O)cc1O)c1ccc(O)cc1
InChI:   InChI=1/C21H20O10/c22-6-13-17(27)18(28)19(29)21(31-13)15-12(25)5-11(24)14-16(26)10(7-30-20(14)15)8-1-3-9(23)4-2-8/h1-5,7,13,17-19,21-25,27-29H,6H2/t13-,17+,18+,19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.381 g/mol  logS: -2.62831  SlogP: 0.03  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0783063  Sterimol/B1: 3.67227  Sterimol/B2: 4.31164  Sterimol/B3: 4.58548
  Sterimol/B4: 6.00992  Sterimol/L: 17.7482 
 
 Surface and Volume Properties
  Accessible surface: 636.815  Positive charged surface: 418.341  Negative charged surface: 218.473  Volume: 360.5
  Hydrophobic surface: 328.679  Hydrophilic surface: 308.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.