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PUBCHEM-ZINC06513424

 MMsINC code: MMs03777563
Type: Neutral
Formula: C17H26N2O2
SMILES:   O=C(NCC(=O)N1CCCC1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C17H26N2O2/c20-15(19-3-1-2-4-19)11-18-16(21)17-8-12-5-13(9-17)7-14(6-12)10-17/h12-14H,1-11H2,(H,18,21)/t12-,13+,14-,17-

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Potential Energy
Epot(MMFF94)=52.9214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -3.77994  SlogP: 1.9414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670655  Sterimol/B1: 3.11931  Sterimol/B2: 3.31405  Sterimol/B3: 4.06438
  Sterimol/B4: 4.88636  Sterimol/L: 15.8883 
 
 Surface and Volume Properties
  Accessible surface: 534.485  Positive charged surface: 425.56  Negative charged surface: 108.925  Volume: 292.375
  Hydrophobic surface: 468.387  Hydrophilic surface: 66.098
 
 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.