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PUBCHEM-ZINC04556594

 MMsINC code: MMs03133561
Type: Neutral
Formula: C14H15NO7
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1Oc1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/t9-,10+,11+,12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.274 g/mol  logS: -1.28559  SlogP: -0.5611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780292  Sterimol/B1: 2.42831  Sterimol/B2: 3.62405  Sterimol/B3: 4.12004
  Sterimol/B4: 6.07023  Sterimol/L: 14.2716 
 
 Surface and Volume Properties
  Accessible surface: 514.73  Positive charged surface: 305.382  Negative charged surface: 203.505  Volume: 262.125
  Hydrophobic surface: 257.766  Hydrophilic surface: 256.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs03133562
PUBCHEM-ZINC04556594