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CHEMDIV-ZINC04140834

 MMsINC code: MMs00928818
Type: Neutral
Formula: C15H15NO7
SMILES:   O1CC(O)C(O)C(O)C1n1cc(c2c1cccc2)C(=O)C(O)=O
InChI:   InChI=1/C15H15NO7/c17-10-6-23-14(13(20)12(10)19)16-5-8(11(18)15(21)22)7-3-1-2-4-9(7)16/h1-5,10,12-14,17,19-20H,6H2,(H,21,22)/t10-,12-,13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.285 g/mol  logS: -1.43413  SlogP: -0.3844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09787  Sterimol/B1: 3.1293  Sterimol/B2: 3.71314  Sterimol/B3: 3.72882
  Sterimol/B4: 9.2983  Sterimol/L: 12.5796 
 
 Surface and Volume Properties
  Accessible surface: 512.687  Positive charged surface: 320.614  Negative charged surface: 186.23  Volume: 273.25
  Hydrophobic surface: 255.261  Hydrophilic surface: 257.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00928819
CHEMDIV-ZINC04140834