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ASINEX-ZINC02570802

 MMsINC code: MMs00275085
Type: Neutral
Formula: C13H19NO3
SMILES:   OC(=O)C1C2CC(C=C2)C1C(=O)NCC(C)C
InChI:   InChI=1/C13H19NO3/c1-7(2)6-14-12(15)10-8-3-4-9(5-8)11(10)13(16)17/h3-4,7-11H,5-6H2,1-2H3,(H,14,15)(H,16,17)/t8-,9+,10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=61.2307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -0.83434  SlogP: 1.2815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116724  Sterimol/B1: 2.96467  Sterimol/B2: 3.66748  Sterimol/B3: 3.72643
  Sterimol/B4: 5.14202  Sterimol/L: 13.3472 
 
 Surface and Volume Properties
  Accessible surface: 434.092  Positive charged surface: 321.645  Negative charged surface: 112.447  Volume: 233.875
  Hydrophobic surface: 297.805  Hydrophilic surface: 136.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00275086
ASINEX-ZINC02570802