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ENAMINE-ZINC04846564

 MMsINC code: MMs01557405
Type: Neutral
Formula: C17H20N2O3
SMILES:   O(C(=O)c1cc(C)c(cc1)C)CC(=O)NC1(CCCC1)C#N
InChI:   InChI=1/C17H20N2O3/c1-12-5-6-14(9-13(12)2)16(21)22-10-15(20)19-17(11-18)7-3-4-8-17/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=76.8063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -4.22031  SlogP: 2.41282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360425  Sterimol/B1: 2.58536  Sterimol/B2: 3.63387  Sterimol/B3: 4.80323
  Sterimol/B4: 5.66866  Sterimol/L: 17.5113 
 
 Surface and Volume Properties
  Accessible surface: 579.637  Positive charged surface: 351.533  Negative charged surface: 228.104  Volume: 297.25
  Hydrophobic surface: 446.473  Hydrophilic surface: 133.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.