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ASINEX-ZINC00269786

 MMsINC code: MMs00104210
Type: Neutral
Formula: C11H8ClNO2
SMILES:   Clc1nc2cc(ccc2cc1C(O)=O)C
InChI:   InChI=1/C11H8ClNO2/c1-6-2-3-7-5-8(11(14)15)10(12)13-9(7)4-6/h2-5H,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.643 g/mol  logS: -3.46229  SlogP: 2.89482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00757064  Sterimol/B1: 2.10408  Sterimol/B2: 2.51232  Sterimol/B3: 4.4211
  Sterimol/B4: 4.65156  Sterimol/L: 12.6743 
 
 Surface and Volume Properties
  Accessible surface: 400.354  Positive charged surface: 194.198  Negative charged surface: 200.846  Volume: 192.25
  Hydrophobic surface: 283.477  Hydrophilic surface: 116.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00104211
ASINEX-ZINC00269786