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IBS-ZINC03984092

 MMsINC code: MMs01872644
Type: Ionized
Formula: C20H17N2O6-
SMILES:   O1c2cc(ccc2OC1)-c1cn[nH]c1-c1cc(CC)c(OCC(=O)[O-])cc1O
InChI:   InChI=1/C20H18N2O6/c1-2-11-5-13(15(23)7-17(11)26-9-19(24)25)20-14(8-21-22-20)12-3-4-16-18(6-12)28-10-27-16/h3-8,23H,2,9-10H2,1H3,(H,21,22)(H,24,25)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.364 g/mol  logS: -5.21799  SlogP: 1.86907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16823  Sterimol/B1: 2.22053  Sterimol/B2: 5.49875  Sterimol/B3: 5.7693
  Sterimol/B4: 6.89347  Sterimol/L: 16.5902 
 
 Surface and Volume Properties
  Accessible surface: 615.654  Positive charged surface: 378.987  Negative charged surface: 236.668  Volume: 341
  Hydrophobic surface: 360.882  Hydrophilic surface: 254.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01872643
IBS-ZINC03984092