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PUBCHEM-ZINC04096327

 MMsINC code: MMs03089850
Type: Ionized
Formula: C16H18NO7-
SMILES:   O1C(CO)C(O)C(O)C([O-])C1On1cc(c2c1cccc2)C(=O)C
InChI:   InChI=1/C16H18NO7/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/h2-6,12-16,18,20-21H,7H2,1H3/q-1/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)=69.8357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.32 g/mol  logS: -1.44741  SlogP: -0.4894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812685  Sterimol/B1: 2.43296  Sterimol/B2: 2.82572  Sterimol/B3: 4.88069
  Sterimol/B4: 8.71096  Sterimol/L: 14.6993 
 
 Surface and Volume Properties
  Accessible surface: 537.868  Positive charged surface: 299.217  Negative charged surface: 233.226  Volume: 294.25
  Hydrophobic surface: 350.041  Hydrophilic surface: 187.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 1  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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Parent related molecule:


MMs03089849
PUBCHEM-ZINC04096327