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COMGENEX-ZINC05100630

 MMsINC code: MMs01175732
Type: Neutral
Formula: C17H28N2O3
SMILES:   o1cc(cc1)C(=O)N(CCCC)CCC(=O)NCCC(C)C
InChI:   InChI=1/C17H28N2O3/c1-4-5-10-19(17(21)15-8-12-22-13-15)11-7-16(20)18-9-6-14(2)3/h8,12-14H,4-7,9-11H2,1-3H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=63.4581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.422 g/mol  logS: -3.68178  SlogP: 3.0743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452604  Sterimol/B1: 2.33089  Sterimol/B2: 2.595  Sterimol/B3: 3.85661
  Sterimol/B4: 9.65143  Sterimol/L: 17.789 
 
 Surface and Volume Properties
  Accessible surface: 617.289  Positive charged surface: 408.562  Negative charged surface: 208.727  Volume: 324.75
  Hydrophobic surface: 467.327  Hydrophilic surface: 149.962
 
 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.