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NCID-ZINC05809665

 MMsINC code: MMs02499448
Type: Ionized
Formula: C21H20O10-2
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(=O)[O-])C1(O)C[O-])c1ccc(OC)c(OC)c1OC
InChI:   InChI=1/C21H21O10/c1-26-12-5-4-10(18(27-2)19(12)28-3)16-11-6-14-15(30-9-29-14)7-13(11)31-21(25,8-22)17(16)20(23)24/h4-7,16-17,25H,8-9H2,1-3H3,(H,23,24)/q-1/p-1/t16-,17+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.381 g/mol  logS: -3.103  SlogP: 0.4506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234632  Sterimol/B1: 3.53411  Sterimol/B2: 3.79447  Sterimol/B3: 6.48531
  Sterimol/B4: 8.73132  Sterimol/L: 14.1233 
 
 Surface and Volume Properties
  Accessible surface: 628.311  Positive charged surface: 416.343  Negative charged surface: 211.967  Volume: 369.625
  Hydrophobic surface: 413.552  Hydrophilic surface: 214.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 3  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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Parent related molecule:


MMs02499447
NCID-ZINC05809665