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ASINEX-ZINC00349997

 MMsINC code: MMs00122353
Type: Neutral
Formula: C13H10ClNO2
SMILES:   Clc1nc(ccc1C(O)=O)-c1ccccc1C
InChI:   InChI=1/C13H10ClNO2/c1-8-4-2-3-5-9(8)11-7-6-10(13(16)17)12(14)15-11/h2-7H,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.681 g/mol  logS: -4.01079  SlogP: 3.40862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462738  Sterimol/B1: 2.10765  Sterimol/B2: 2.21676  Sterimol/B3: 4.16911
  Sterimol/B4: 6.12557  Sterimol/L: 14.0366 
 
 Surface and Volume Properties
  Accessible surface: 439.328  Positive charged surface: 215.139  Negative charged surface: 219.996  Volume: 222
  Hydrophobic surface: 338.46  Hydrophilic surface: 100.868
 
 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


MMs00122354
ASINEX-ZINC00349997