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ASINEX-ZINC02560761

 MMsINC code: MMs00274824
Type: Ionized
Formula: C11H10NO2-
SMILES:   O=C([O-])Cn1c2c(cc1C)cccc2
InChI:   InChI=1/C11H11NO2/c1-8-6-9-4-2-3-5-10(9)12(8)7-11(13)14/h2-6H,7H2,1H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.206 g/mol  logS: -2.13847  SlogP: 0.96602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657513  Sterimol/B1: 2.67509  Sterimol/B2: 3.02012  Sterimol/B3: 3.40006
  Sterimol/B4: 6.44814  Sterimol/L: 10.5959 
 
 Surface and Volume Properties
  Accessible surface: 375.921  Positive charged surface: 183.796  Negative charged surface: 186.054  Volume: 184.625
  Hydrophobic surface: 292.66  Hydrophilic surface: 83.261
 
 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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Parent related molecule:


MMs00274823
ASINEX-ZINC02560761