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ASINEX-ZINC02598911

MMsINC code: MMs00275679

Type: Ionized
Formula: C13H16NO2-
SMILES:   O=C([O-])c1ccc(N2CCC(CC2)C)cc1
InChI:   InChI=1/C13H17NO2/c1-10-6-8-14(9-7-10)12-4-2-11(3-5-12)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.0213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.276 g/mol  logS: -2.81151  SlogP: 1.2864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779024  Sterimol/B1: 2.42359  Sterimol/B2: 3.36107  Sterimol/B3: 4.06029
  Sterimol/B4: 4.57583  Sterimol/L: 14.244 
 
 Surface and Volume Properties
  Accessible surface: 436.456  Positive charged surface: 278.155  Negative charged surface: 158.301  Volume: 222.375
  Hydrophobic surface: 315.752  Hydrophilic surface: 120.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs00275678
ASINEX-ZINC02598911