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ENAMINE-ZINC04947158

 MMsINC code: MMs01568279
Type: Neutral
Formula: C17H29NO3
SMILES:   O(C(=O)CC1CCCC1)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C17H29NO3/c1-12-6-5-9-15(13(12)2)18-16(19)11-21-17(20)10-14-7-3-4-8-14/h12-15H,3-11H2,1-2H3,(H,18,19)/t12-,13+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=45.3404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.423 g/mol  logS: -4.52738  SlogP: 3.0508  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0586621  Sterimol/B1: 2.33593  Sterimol/B2: 3.96977  Sterimol/B3: 4.93568
  Sterimol/B4: 5.39498  Sterimol/L: 18.1798 
 
 Surface and Volume Properties
  Accessible surface: 586.469  Positive charged surface: 441.195  Negative charged surface: 145.274  Volume: 309.5
  Hydrophobic surface: 484.126  Hydrophilic surface: 102.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.