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PUBCHEM-ZINC04096327

 MMsINC code: MMs03089849
Type: Neutral
Formula: C16H19NO7
SMILES:   O1C(CO)C(O)C(O)C(O)C1On1cc(c2c1cccc2)C(=O)C
InChI:   InChI=1/C16H19NO7/c1-8(19)10-6-17(11-5-3-2-4-9(10)11)24-16-15(22)14(21)13(20)12(7-18)23-16/h2-6,12-16,18,20-22H,7H2,1H3/t12-,13-,14+,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.328 g/mol  logS: -1.37589  SlogP: -0.9276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892932  Sterimol/B1: 2.38661  Sterimol/B2: 2.43618  Sterimol/B3: 5.0396
  Sterimol/B4: 8.32644  Sterimol/L: 14.9036 
 
 Surface and Volume Properties
  Accessible surface: 548.526  Positive charged surface: 347.15  Negative charged surface: 196.072  Volume: 298
  Hydrophobic surface: 334.452  Hydrophilic surface: 214.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03089850
PUBCHEM-ZINC04096327