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ASINEX-ZINC04770569

MMsINC code: MMs00370222

Type: Ionized
Formula: C11H10NO2-
SMILES:   O=C([O-])c1cc2[nH]c(C)c(c2cc1)C
InChI:   InChI=1/C11H11NO2/c1-6-7(2)12-10-5-8(11(13)14)3-4-9(6)10/h3-5,12H,1-2H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=29.4619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.206 g/mol  logS: -2.37849  SlogP: 1.14824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179753  Sterimol/B1: 2.28099  Sterimol/B2: 2.38693  Sterimol/B3: 2.41241
  Sterimol/B4: 5.69212  Sterimol/L: 12.1358 
 
 Surface and Volume Properties
  Accessible surface: 388.829  Positive charged surface: 199.479  Negative charged surface: 183.826  Volume: 184.125
  Hydrophobic surface: 270.01  Hydrophilic surface: 118.819
 
 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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MMs00370221
ASINEX-ZINC04770569