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ASINEX-ZINC00253714

 MMsINC code: MMs00100214
Type: Neutral
Formula: C11H9NO2
SMILES:   O1c2cc(-n3cccc3)ccc2OC1
InChI:   InChI=1/C11H9NO2/c1-2-6-12(5-1)9-3-4-10-11(7-9)14-8-13-10/h1-7H,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.198 g/mol  logS: -1.50107  SlogP: 2.206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0098636  Sterimol/B1: 2.29974  Sterimol/B2: 2.61088  Sterimol/B3: 2.68175
  Sterimol/B4: 5.33865  Sterimol/L: 12.8367 
 
 Surface and Volume Properties
  Accessible surface: 375.606  Positive charged surface: 200.331  Negative charged surface: 175.275  Volume: 179.375
  Hydrophobic surface: 282.644  Hydrophilic surface: 92.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.