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IBS-ZINC00208043

 MMsINC code: MMs01732627
Type: Neutral
Formula: C14H16N2O2
SMILES:   O(C(=O)C1NC(c2[nH]c3c(c2C1)cccc3)C)C
InChI:   InChI=1/C14H16N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-6,8,12,15-16H,7H2,1-2H3/t8-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -2.48745  SlogP: 2.01167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038038  Sterimol/B1: 2.19568  Sterimol/B2: 2.52999  Sterimol/B3: 3.35603
  Sterimol/B4: 8.24831  Sterimol/L: 14.4087 
 
 Surface and Volume Properties
  Accessible surface: 475.485  Positive charged surface: 324.637  Negative charged surface: 145.358  Volume: 238
  Hydrophobic surface: 381.6  Hydrophilic surface: 93.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01732628
IBS-ZINC00208043