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COMGENEX-ZINC06688150

 MMsINC code: MMs01182971
Type: Neutral
Formula: C17H22N2O6
SMILES:   O1CC(N(C(=O)c2occc2)C12CCN(CC2)C(=O)C(C)C)C(O)=O
InChI:   InChI=1/C17H22N2O6/c1-11(2)14(20)18-7-5-17(6-8-18)19(12(10-25-17)16(22)23)15(21)13-4-3-9-24-13/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,22,23)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=193.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.371 g/mol  logS: -2.54973  SlogP: 1.1799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114903  Sterimol/B1: 2.55689  Sterimol/B2: 4.38788  Sterimol/B3: 4.87221
  Sterimol/B4: 6.47709  Sterimol/L: 14.2974 
 
 Surface and Volume Properties
  Accessible surface: 542.393  Positive charged surface: 360.89  Negative charged surface: 181.503  Volume: 312.25
  Hydrophobic surface: 400.375  Hydrophilic surface: 142.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.