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ASINEX-ZINC04553158

 MMsINC code: MMs00351856
Type: Neutral
Formula: C12H10ClNO3
SMILES:   Clc1ccc(cc1C(O)=O)-c1c(noc1C)C
InChI:   InChI=1/C12H10ClNO3/c1-6-11(7(2)17-14-6)8-3-4-10(13)9(5-8)12(15)16/h3-5H,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.669 g/mol  logS: -3.78808  SlogP: 3.31004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220076  Sterimol/B1: 2.27776  Sterimol/B2: 2.531  Sterimol/B3: 4.79628
  Sterimol/B4: 6.85663  Sterimol/L: 11.8051 
 
 Surface and Volume Properties
  Accessible surface: 437.757  Positive charged surface: 211.943  Negative charged surface: 225.815  Volume: 218.25
  Hydrophobic surface: 323.433  Hydrophilic surface: 114.324
 
 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


MMs00351857
ASINEX-ZINC04553158