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IBS-ZINC02135442

 MMsINC code: MMs01793823
Type: Ionized
Formula: C19H15O6-
SMILES:   O\1c2c(ccc(OC(C(=O)[O-])C)c2)C(=O)/C/1=C/c1ccc(OC)cc1
InChI:   InChI=1/C19H16O6/c1-11(19(21)22)24-14-7-8-15-16(10-14)25-17(18(15)20)9-12-3-5-13(23-2)6-4-12/h3-11H,1-2H3,(H,21,22)/p-1/b17-9+/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.323 g/mol  logS: -5.23275  SlogP: 1.8286  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0320163  Sterimol/B1: 2.68471  Sterimol/B2: 2.80925  Sterimol/B3: 4.52131
  Sterimol/B4: 5.01604  Sterimol/L: 19.996 
 
 Surface and Volume Properties
  Accessible surface: 592.842  Positive charged surface: 346.589  Negative charged surface: 246.253  Volume: 309.625
  Hydrophobic surface: 441.668  Hydrophilic surface: 151.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01793820
IBS-ZINC02135442