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NCID-ZINC05810331

 MMsINC code: MMs02499974
Type: Neutral
Formula: C13H20N2O5
SMILES:   O1C(CO)C(O)C(O)C(O)C1NN(C)c1ccccc1
InChI:   InChI=1/C13H20N2O5/c1-15(8-5-3-2-4-6-8)14-13-12(19)11(18)10(17)9(7-16)20-13/h2-6,9-14,16-19H,7H2,1H3/t9-,10+,11+,12+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=123.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.312 g/mol  logS: -0.13469  SlogP: -1.5727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758369  Sterimol/B1: 2.90543  Sterimol/B2: 3.01828  Sterimol/B3: 3.8842
  Sterimol/B4: 7.2846  Sterimol/L: 13.3932 
 
 Surface and Volume Properties
  Accessible surface: 493.302  Positive charged surface: 356.909  Negative charged surface: 136.393  Volume: 261.5
  Hydrophobic surface: 319.574  Hydrophilic surface: 173.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: no related molecules available.