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ALFAAESAR-ZINC00092431

 MMsINC code: MMs00019561
Type: Neutral
Formula: C12H8ClNO3
SMILES:   Clc1ccc(Oc2ncccc2C(O)=O)cc1
InChI:   InChI=1/C12H8ClNO3/c13-8-3-5-9(6-4-8)17-11-10(12(15)16)2-1-7-14-11/h1-7H,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.653 g/mol  logS: -2.9244  SlogP: 3.2255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969917  Sterimol/B1: 2.7094  Sterimol/B2: 3.03653  Sterimol/B3: 3.94727
  Sterimol/B4: 6.32189  Sterimol/L: 13.5602 
 
 Surface and Volume Properties
  Accessible surface: 445.508  Positive charged surface: 233.481  Negative charged surface: 212.027  Volume: 212.625
  Hydrophobic surface: 345.421  Hydrophilic surface: 100.087
 
 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


MMs00019562
ALFAAESAR-ZINC00092431