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PUBCHEM-ZINC05421222

 MMsINC code: MMs03264210
Type: Neutral
Formula: C12H15NO7
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1Oc1ccccc1N
InChI:   InChI=1/C12H15NO7/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=103.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.252 g/mol  logS: -0.71657  SlogP: -1.4602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821901  Sterimol/B1: 2.56109  Sterimol/B2: 3.53168  Sterimol/B3: 3.91194
  Sterimol/B4: 6.25162  Sterimol/L: 12.9467 
 
 Surface and Volume Properties
  Accessible surface: 478.454  Positive charged surface: 302.455  Negative charged surface: 175.998  Volume: 242
  Hydrophobic surface: 213.059  Hydrophilic surface: 265.395
 
 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


MMs03264211
PUBCHEM-ZINC05421222