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PUBCHEM-ZINC04096346

 MMsINC code: MMs03089861
Type: Neutral
Formula: C16H19NO7
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC(=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H19NO7/c18-7-11-13(20)14(21)15(22)16(23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14+,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.328 g/mol  logS: -1.48003  SlogP: -0.94653  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0650361  Sterimol/B1: 2.1809  Sterimol/B2: 3.56117  Sterimol/B3: 4.53434
  Sterimol/B4: 6.50001  Sterimol/L: 15.4012 
 
 Surface and Volume Properties
  Accessible surface: 580.123  Positive charged surface: 392.237  Negative charged surface: 184.276  Volume: 298.75
  Hydrophobic surface: 334.553  Hydrophilic surface: 245.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03089862
PUBCHEM-ZINC04096346