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ASINEX-ZINC04505215

 MMsINC code: MMs00345312
Type: Neutral
Formula: C14H16N2O4
SMILES:   O1N=C(CC1C(=O)N1CCOCC1)c1ccccc1O
InChI:   InChI=1/C14H16N2O4/c17-12-4-2-1-3-10(12)11-9-13(20-15-11)14(18)16-5-7-19-8-6-16/h1-4,13,17H,5-9H2/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.292 g/mol  logS: -1.94421  SlogP: 0.744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552113  Sterimol/B1: 2.55958  Sterimol/B2: 3.1238  Sterimol/B3: 3.76933
  Sterimol/B4: 6.385  Sterimol/L: 14.7212 
 
 Surface and Volume Properties
  Accessible surface: 489.019  Positive charged surface: 329.181  Negative charged surface: 159.838  Volume: 252.5
  Hydrophobic surface: 357.001  Hydrophilic surface: 132.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.