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NCID-ZINC01319313

 MMsINC code: MMs02218522
Type: Neutral
Formula: C13H22N2O4
SMILES:   OC(C(O)CNc1cc(C)c(cc1N)C)C(O)CO
InChI:   InChI=1/C13H22N2O4/c1-7-3-9(14)10(4-8(7)2)15-5-11(17)13(19)12(18)6-16/h3-4,11-13,15-19H,5-6,14H2,1-2H3/t11-,12+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=115.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.329 g/mol  logS: -1.0399  SlogP: -0.62746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339726  Sterimol/B1: 2.8647  Sterimol/B2: 2.87672  Sterimol/B3: 4.10107
  Sterimol/B4: 5.44903  Sterimol/L: 16.8584 
 
 Surface and Volume Properties
  Accessible surface: 517.341  Positive charged surface: 363.847  Negative charged surface: 153.494  Volume: 264.625
  Hydrophobic surface: 316.683  Hydrophilic surface: 200.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.