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ENAMINE-ZINC03757837

MMsINC code: MMs01526460

Type: Ionized
Formula: C13H12NO2-
SMILES:   O=C([O-])c1cc(nc2c1cccc2)C(C)C
InChI:   InChI=1/C13H13NO2/c1-8(2)12-7-10(13(15)16)9-5-3-4-6-11(9)14-12/h3-8H,1-2H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.5488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.244 g/mol  logS: -2.9202  SlogP: 1.7217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931188  Sterimol/B1: 2.39055  Sterimol/B2: 4.15057  Sterimol/B3: 4.90721
  Sterimol/B4: 5.76772  Sterimol/L: 12.2301 
 
 Surface and Volume Properties
  Accessible surface: 420.179  Positive charged surface: 229.624  Negative charged surface: 185.342  Volume: 211.875
  Hydrophobic surface: 287.536  Hydrophilic surface: 132.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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MMs01526459
ENAMINE-ZINC03757837