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COMGENEX-ZINC06869297

 MMsINC code: MMs01217721
Type: Neutral
Formula: C17H30N2O3
SMILES:   O1CC(N(C(=O)C(C)C)C12CCC(CC2)C)C(=O)NC(C)C
InChI:   InChI=1/C17H30N2O3/c1-11(2)16(21)19-14(15(20)18-12(3)4)10-22-17(19)8-6-13(5)7-9-17/h11-14H,6-10H2,1-5H3,(H,18,20)/t13-,14-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=144.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.438 g/mol  logS: -3.22881  SlogP: 2.3008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914541  Sterimol/B1: 3.4838  Sterimol/B2: 3.77806  Sterimol/B3: 4.02617
  Sterimol/B4: 5.83909  Sterimol/L: 15.7577 
 
 Surface and Volume Properties
  Accessible surface: 543.146  Positive charged surface: 400.633  Negative charged surface: 142.512  Volume: 316.5
  Hydrophobic surface: 411.329  Hydrophilic surface: 131.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.