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PUBCHEM-ZINC06529156

 MMsINC code: MMs03784823
Type: Neutral
Formula: C13H18N2O6
SMILES:   O1C(CO)C(O)C(O)C(O)C1NNC(=O)c1ccccc1
InChI:   InChI=1/C13H18N2O6/c16-6-8-9(17)10(18)11(19)13(21-8)15-14-12(20)7-4-2-1-3-5-7/h1-5,8-11,13,15-19H,6H2,(H,14,20)/t8-,9+,10+,11+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=122.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.295 g/mol  logS: -0.59035  SlogP: -2.2791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106957  Sterimol/B1: 3.50848  Sterimol/B2: 4.20936  Sterimol/B3: 4.60989
  Sterimol/B4: 5.39341  Sterimol/L: 15.1004 
 
 Surface and Volume Properties
  Accessible surface: 524.685  Positive charged surface: 347.11  Negative charged surface: 177.575  Volume: 262.75
  Hydrophobic surface: 297.377  Hydrophilic surface: 227.308
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.