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COMGENEX-ZINC04920824

 MMsINC code: MMs01169072
Type: Neutral
Formula: C17H28N2O3
SMILES:   o1cc(cc1)C(=O)N(CCCCCC)CCC(=O)NC(C)C
InChI:   InChI=1/C17H28N2O3/c1-4-5-6-7-10-19(11-8-16(20)18-14(2)3)17(21)15-9-12-22-13-15/h9,12-14H,4-8,10-11H2,1-3H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=59.2639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.422 g/mol  logS: -3.80722  SlogP: 3.2168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467116  Sterimol/B1: 2.41856  Sterimol/B2: 3.60415  Sterimol/B3: 4.06777
  Sterimol/B4: 8.56222  Sterimol/L: 17.9845 
 
 Surface and Volume Properties
  Accessible surface: 622.89  Positive charged surface: 411.427  Negative charged surface: 211.463  Volume: 324.125
  Hydrophobic surface: 479.915  Hydrophilic surface: 142.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.