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PUBCHEM-ZINC02169005

 MMsINC code: MMs02879627
Type: Neutral
Formula: C10H9NO2
SMILES:   OC(=O)c1[nH]c2c(c1)cccc2C
InChI:   InChI=1/C10H9NO2/c1-6-3-2-4-7-5-8(10(12)13)11-9(6)7/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)=16.09 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: 0.0117162  Sterimol/B1: 1.969  Sterimol/B2: 2.10445  Sterimol/B3: 2.51223
  Sterimol/B4: 6.81773  Sterimol/L: 11.2923 
 
 Surface and Volume Properties
  Accessible surface: 362.051  Positive charged surface: 194.707  Negative charged surface: 161.783  Volume: 166.5
  Hydrophobic surface: 242.026  Hydrophilic surface: 120.025
 
 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


MMs02879628
PUBCHEM-ZINC02169005