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ASINEX-ZINC04997814

 MMsINC code: MMs00427074
Type: Neutral
Formula: C14H17NO2
SMILES:   OC(=O)CC(C(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H17NO2/c1-9(2)11(7-14(16)17)12-8-15-13-6-4-3-5-10(12)13/h3-6,8-9,11,15H,7H2,1-2H3,(H,16,17)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.295 g/mol  logS: -3.13323  SlogP: 3.3822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266848  Sterimol/B1: 3.62756  Sterimol/B2: 3.7012  Sterimol/B3: 4.89265
  Sterimol/B4: 6.8687  Sterimol/L: 12.1442 
 
 Surface and Volume Properties
  Accessible surface: 444.803  Positive charged surface: 280.497  Negative charged surface: 163.782  Volume: 234.5
  Hydrophobic surface: 287.328  Hydrophilic surface: 157.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00427075
ASINEX-ZINC04997814