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COMGENEX-ZINC04455437

 MMsINC code: MMs01139860
Type: Neutral
Formula: C16H26N2O3
SMILES:   o1cc(cc1)C(=O)N(CC(C)C)CCC(=O)NCCCC
InChI:   InChI=1/C16H26N2O3/c1-4-5-8-17-15(19)6-9-18(11-13(2)3)16(20)14-7-10-21-12-14/h7,10,12-13H,4-6,8-9,11H2,1-3H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=72.9263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.395 g/mol  logS: -2.85311  SlogP: 2.6842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041995  Sterimol/B1: 2.70215  Sterimol/B2: 3.79003  Sterimol/B3: 4.70122
  Sterimol/B4: 7.70473  Sterimol/L: 17.0383 
 
 Surface and Volume Properties
  Accessible surface: 591.46  Positive charged surface: 389.925  Negative charged surface: 201.535  Volume: 305.5
  Hydrophobic surface: 451.813  Hydrophilic surface: 139.647
 
 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.