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MICROSOURCE-ZINC03197505

 MMsINC code: MMs02187992
Type: Ionized
Formula: C19H15O9-
SMILES:   O1C2COc3c(cc(OC)c(OC)c3)C2(O)C(=O)c2c1c(C(=O)[O-])c(O)cc2
InChI:   InChI=1/C19H16O9/c1-25-12-5-9-11(6-13(12)26-2)27-7-14-19(9,24)17(21)8-3-4-10(20)15(18(22)23)16(8)28-14/h3-6,14,20,24H,7H2,1-2H3,(H,22,23)/p-1/t14-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.32 g/mol  logS: -3.62225  SlogP: 0.3083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381715  Sterimol/B1: 2.20776  Sterimol/B2: 3.44035  Sterimol/B3: 3.47851
  Sterimol/B4: 8.18427  Sterimol/L: 16.8988 
 
 Surface and Volume Properties
  Accessible surface: 572.151  Positive charged surface: 379.048  Negative charged surface: 193.103  Volume: 321.75
  Hydrophobic surface: 382.93  Hydrophilic surface: 189.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 2  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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Parent related molecule:


MMs02187991
MICROSOURCE-ZINC03197505