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PUBCHEM-ZINC00901858

 MMsINC code: MMs02742311
Type: Neutral
Formula: C16H19NO7
SMILES:   O(C(=O)Cc1c2c([nH]c1)cccc2)C1C(O)C(O)C(O)C(O)C1O
InChI:   InChI=1/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12+,13-,14-,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.328 g/mol  logS: -1.25412  SlogP: -1.55973  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0743855  Sterimol/B1: 2.56325  Sterimol/B2: 3.13915  Sterimol/B3: 4.21341
  Sterimol/B4: 6.59237  Sterimol/L: 15.1686 
 
 Surface and Volume Properties
  Accessible surface: 566.024  Positive charged surface: 370.434  Negative charged surface: 191.98  Volume: 296.375
  Hydrophobic surface: 302.048  Hydrophilic surface: 263.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.