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PUBCHEM-ZINC06344673

 MMsINC code: MMs03678236
Type: Neutral
Formula: C19H19NO8
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C(O)C1Oc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H19NO8/c21-15-16(22)19(26-13-8-6-12(7-9-13)20(23)24)27-14-10-25-18(28-17(14)15)11-4-2-1-3-5-11/h1-9,14-19,21-22H,10H2/t14-,15-,16+,17-,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.36 g/mol  logS: -4.07537  SlogP: 1.63  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136788  Sterimol/B1: 2.45189  Sterimol/B2: 3.50836  Sterimol/B3: 6.06667
  Sterimol/B4: 6.98146  Sterimol/L: 16.3524 
 
 Surface and Volume Properties
  Accessible surface: 599.072  Positive charged surface: 339.901  Negative charged surface: 259.171  Volume: 334.25
  Hydrophobic surface: 404.941  Hydrophilic surface: 194.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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: no related molecules available.