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NCID-ZINC05411636

 MMsINC code: MMs02460304
Type: Neutral
Formula: C13H20N2O6
SMILES:   OC(C(O)C(O)CO)C(O)C(=O)NNc1ccc(cc1)C
InChI:   InChI=1/C13H20N2O6/c1-7-2-4-8(5-3-7)14-15-13(21)12(20)11(19)10(18)9(17)6-16/h2-5,9-12,14,16-20H,6H2,1H3,(H,15,21)/t9-,10-,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=128.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.311 g/mol  logS: -0.74548  SlogP: -2.12598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289852  Sterimol/B1: 2.32978  Sterimol/B2: 3.07691  Sterimol/B3: 3.26915
  Sterimol/B4: 6.8748  Sterimol/L: 16.9755 
 
 Surface and Volume Properties
  Accessible surface: 538.094  Positive charged surface: 340.225  Negative charged surface: 197.869  Volume: 271
  Hydrophobic surface: 308.297  Hydrophilic surface: 229.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.