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ASINEX-ZINC04384377

 MMsINC code: MMs00329061
Type: Neutral
Formula: C10H9NO2
SMILES:   OC(=O)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C10H9NO2/c1-6-9(10(12)13)7-4-2-3-5-8(7)11-6/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)=31.0739 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: 0.0389007  Sterimol/B1: 2.62622  Sterimol/B2: 2.7366  Sterimol/B3: 2.99957
  Sterimol/B4: 5.65027  Sterimol/L: 10.6049 
 
 Surface and Volume Properties
  Accessible surface: 367.719  Positive charged surface: 192.543  Negative charged surface: 169.64  Volume: 165.25
  Hydrophobic surface: 250.175  Hydrophilic surface: 117.544
 
 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


MMs00329062
ASINEX-ZINC04384377