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NCID-ZINC01564645

MMsINC code: MMs02226300

Type: Ionized
Formula: C12H12NO2-
SMILES:   O=C([O-])CCc1c2c([nH]c1)c(ccc2)C
InChI:   InChI=1/C12H13NO2/c1-8-3-2-4-10-9(5-6-11(14)15)7-13-12(8)10/h2-4,7,13H,5-6H2,1H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=20.4199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.233 g/mol  logS: -2.00849  SlogP: 1.15879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586993  Sterimol/B1: 2.98262  Sterimol/B2: 3.19371  Sterimol/B3: 3.8015
  Sterimol/B4: 5.47056  Sterimol/L: 12.9968 
 
 Surface and Volume Properties
  Accessible surface: 414.679  Positive charged surface: 227.465  Negative charged surface: 182.613  Volume: 199
  Hydrophobic surface: 278.152  Hydrophilic surface: 136.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs02226299
NCID-ZINC01564645