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ASINEX-ZINC01126386

 MMsINC code: MMs00229185
Type: Neutral
Formula: C14H16N2O3
SMILES:   O1N=C(CC1C(=O)N1CCCC1)c1ccccc1O
InChI:   InChI=1/C14H16N2O3/c17-12-6-2-1-5-10(12)11-9-13(19-15-11)14(18)16-7-3-4-8-16/h1-2,5-6,13,17H,3-4,7-9H2/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=71.6522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -2.20511  SlogP: 1.5076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10209  Sterimol/B1: 2.52443  Sterimol/B2: 3.52178  Sterimol/B3: 3.93026
  Sterimol/B4: 6.69004  Sterimol/L: 13.9934 
 
 Surface and Volume Properties
  Accessible surface: 485.282  Positive charged surface: 317.309  Negative charged surface: 167.973  Volume: 248.625
  Hydrophobic surface: 367.857  Hydrophilic surface: 117.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.