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PUBCHEM-ZINC06581936

 MMsINC code: MMs03807871
Type: Neutral
Formula: C14H20N2O4
SMILES:   OC1C(O)C(O)C2N(CC(N2)c2ccccc2)C1CO
InChI:   InChI=1/C14H20N2O4/c17-7-10-11(18)12(19)13(20)14-15-9(6-16(10)14)8-4-2-1-3-5-8/h1-5,9-15,17-20H,6-7H2/t9-,10+,11+,12-,13+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=91.7344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.324 g/mol  logS: -0.39152  SlogP: -1.4883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145559  Sterimol/B1: 3.17788  Sterimol/B2: 4.75934  Sterimol/B3: 4.89675
  Sterimol/B4: 4.90284  Sterimol/L: 13.7783 
 
 Surface and Volume Properties
  Accessible surface: 493.248  Positive charged surface: 346.867  Negative charged surface: 146.381  Volume: 264.125
  Hydrophobic surface: 309.811  Hydrophilic surface: 183.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.