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KEYORGANICS-ZINC00044873

 MMsINC code: MMs02092366
Type: Neutral
Formula: C19H25NO2
SMILES:   O(N=C1CCC(CC1)C(C)(C)C)C(=O)\C=C/c1ccccc1
InChI:   InChI=1/C19H25NO2/c1-19(2,3)16-10-12-17(13-11-16)20-22-18(21)14-9-15-7-5-4-6-8-15/h4-9,14,16H,10-13H2,1-3H3/b14-9-,20-17-/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=137.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -5.61126  SlogP: 4.8353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595883  Sterimol/B1: 2.10083  Sterimol/B2: 3.6829  Sterimol/B3: 5.34931
  Sterimol/B4: 5.85167  Sterimol/L: 17.2969 
 
 Surface and Volume Properties
  Accessible surface: 584.422  Positive charged surface: 381.384  Negative charged surface: 203.038  Volume: 315.625
  Hydrophobic surface: 498.84  Hydrophilic surface: 85.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.