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COMGENEX-ZINC04590823

 MMsINC code: MMs01150580
Type: Neutral
Formula: C15H24N2O3
SMILES:   o1cc(cc1)C(=O)N(C(CC)C)CCC(=O)NCCC
InChI:   InChI=1/C15H24N2O3/c1-4-8-16-14(18)6-9-17(12(3)5-2)15(19)13-7-10-20-11-13/h7,10-12H,4-6,8-9H2,1-3H3,(H,16,18)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=77.6064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.368 g/mol  logS: -2.46333  SlogP: 2.4366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825797  Sterimol/B1: 3.34095  Sterimol/B2: 4.10324  Sterimol/B3: 4.32867
  Sterimol/B4: 7.37455  Sterimol/L: 15.5438 
 
 Surface and Volume Properties
  Accessible surface: 547.622  Positive charged surface: 342.401  Negative charged surface: 205.221  Volume: 286.625
  Hydrophobic surface: 405.555  Hydrophilic surface: 142.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.