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ASINEX-ZINC03847691

 MMsINC code: MMs00290519
Type: Neutral
Formula: C10H9NO2
SMILES:   OC(=O)c1[nH]c2c(cccc2)c1C
InChI:   InChI=1/C10H9NO2/c1-6-7-4-2-3-5-8(7)11-9(6)10(12)13/h2-5,11H,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.187 g/mol  logS: -1.95757  SlogP: 2.17452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119241  Sterimol/B1: 2.1056  Sterimol/B2: 2.17244  Sterimol/B3: 2.51192
  Sterimol/B4: 6.24509  Sterimol/L: 11.3289 
 
 Surface and Volume Properties
  Accessible surface: 358.996  Positive charged surface: 200.069  Negative charged surface: 153.526  Volume: 166
  Hydrophobic surface: 239.975  Hydrophilic surface: 119.021
 
 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


MMs00290520
ASINEX-ZINC03847691