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ENAMINE-ZINC03357003

 MMsINC code: MMs01393358
Type: Tautomer
Formula: C11H19NO3
SMILES:   OC(=O)C1(CCCC1)CC(=O)NC(C)C
InChI:   InChI=1/C11H19NO3/c1-8(2)12-9(13)7-11(10(14)15)5-3-4-6-11/h8H,3-7H2,1-2H3,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=20.2148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.277 g/mol  logS: -1.50915  SlogP: 1.5461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138938  Sterimol/B1: 2.691  Sterimol/B2: 3.36745  Sterimol/B3: 3.83682
  Sterimol/B4: 6.33366  Sterimol/L: 12.745 
 
 Surface and Volume Properties
  Accessible surface: 439.236  Positive charged surface: 315.654  Negative charged surface: 123.582  Volume: 215.25
  Hydrophobic surface: 294.223  Hydrophilic surface: 145.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01393357
ENAMINE-ZINC03357003