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ASINEX-ZINC04714320

 MMsINC code: MMs00363915
Type: Neutral
Formula: C11H11NO2
SMILES:   OC(=O)c1c2c([nH]c(C)c2C)ccc1
InChI:   InChI=1/C11H11NO2/c1-6-7(2)12-9-5-3-4-8(10(6)9)11(13)14/h3-5,12H,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.214 g/mol  logS: -2.11804  SlogP: 2.48294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344873  Sterimol/B1: 2.52954  Sterimol/B2: 2.53884  Sterimol/B3: 2.65348
  Sterimol/B4: 6.96957  Sterimol/L: 10.5917 
 
 Surface and Volume Properties
  Accessible surface: 376.087  Positive charged surface: 224.412  Negative charged surface: 146.824  Volume: 182.875
  Hydrophobic surface: 268.261  Hydrophilic surface: 107.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00363916
ASINEX-ZINC04714320