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PUBCHEM-ZINC03748651

 MMsINC code: MMs03069095
Type: Neutral
Formula: C10H8ClNO2
SMILES:   Clc1cc(cc2c1[nH]c(c2)C(O)=O)C
InChI:   InChI=1/C10H8ClNO2/c1-5-2-6-4-8(10(13)14)12-9(6)7(11)3-5/h2-4,12H,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.632 g/mol  logS: -3.00531  SlogP: 2.82792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00856183  Sterimol/B1: 2.10193  Sterimol/B2: 2.51199  Sterimol/B3: 3.15531
  Sterimol/B4: 6.08932  Sterimol/L: 12.6798 
 
 Surface and Volume Properties
  Accessible surface: 389.416  Positive charged surface: 177.468  Negative charged surface: 206.04  Volume: 179.75
  Hydrophobic surface: 266.13  Hydrophilic surface: 123.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03069096
PUBCHEM-ZINC03748651