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MICROSOURCE-ZINC03197505

 MMsINC code: MMs02187991
Type: Neutral
Formula: C19H16O9
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)/t14-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.328 g/mol  logS: -3.3618  SlogP: 1.643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492856  Sterimol/B1: 2.32355  Sterimol/B2: 3.33741  Sterimol/B3: 3.60018
  Sterimol/B4: 8.27906  Sterimol/L: 16.6559 
 
 Surface and Volume Properties
  Accessible surface: 591.102  Positive charged surface: 414.321  Negative charged surface: 176.781  Volume: 321.75
  Hydrophobic surface: 373.734  Hydrophilic surface: 217.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  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


MMs02187992
MICROSOURCE-ZINC03197505