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PUBCHEM-ZINC00632427

 MMsINC code: MMs02716349
Type: Neutral
Formula: C19H15NO6
SMILES:   O=C1N(CCC(OCc2ccccc2)=O)C(=O)c2c1cc(cc2)C(O)=O
InChI:   InChI=1/C19H15NO6/c21-16(26-11-12-4-2-1-3-5-12)8-9-20-17(22)14-7-6-13(19(24)25)10-15(14)18(20)23/h1-7,10H,8-9,11H2,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.33 g/mol  logS: -3.96212  SlogP: 2.3807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0560942  Sterimol/B1: 2.75104  Sterimol/B2: 3.06929  Sterimol/B3: 5.15646
  Sterimol/B4: 5.57623  Sterimol/L: 20.0236 
 
 Surface and Volume Properties
  Accessible surface: 614.567  Positive charged surface: 337.388  Negative charged surface: 277.179  Volume: 315
  Hydrophobic surface: 397.153  Hydrophilic surface: 217.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02716350
PUBCHEM-ZINC00632427