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PUBCHEM-ZINC06815733

 MMsINC code: MMs03866284
Type: Neutral
Formula: C12H15NO7
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1Oc1ccc(N)cc1
InChI:   InChI=1/C12H15NO7/c13-5-1-3-6(4-2-5)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-/m1/s1

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Potential Energy
Epot(MMFF94)=96.1123 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: 0.133619  Sterimol/B1: 2.43317  Sterimol/B2: 4.08543  Sterimol/B3: 4.52005
  Sterimol/B4: 6.32135  Sterimol/L: 13.1609 
 
 Surface and Volume Properties
  Accessible surface: 478.742  Positive charged surface: 312.632  Negative charged surface: 166.111  Volume: 239.5
  Hydrophobic surface: 198.283  Hydrophilic surface: 280.459
 
 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


MMs03866285
PUBCHEM-ZINC06815733