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IFLAB-ZINC02697497

 MMsINC code: MMs01995307
Type: Neutral
Formula: C11H22N2O4
SMILES:   OC(=O)C(NCCCN(CC)CC)CC(O)=O
InChI:   InChI=1/C11H22N2O4/c1-3-13(4-2)7-5-6-12-9(11(16)17)8-10(14)15/h9,12H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=21.9905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.307 g/mol  logS: 0.01484  SlogP: 0.2358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549168  Sterimol/B1: 2.60667  Sterimol/B2: 3.08276  Sterimol/B3: 3.34147
  Sterimol/B4: 7.05243  Sterimol/L: 13.5096 
 
 Surface and Volume Properties
  Accessible surface: 506.892  Positive charged surface: 368.628  Negative charged surface: 138.264  Volume: 244.875
  Hydrophobic surface: 274.793  Hydrophilic surface: 232.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.