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PUBCHEM-ZINC00045787

 MMsINC code: MMs02629654
Type: Neutral
Formula: C9H8ClNO3
SMILES:   Clc1cc(NC(=O)C)ccc1C(O)=O
InChI:   InChI=1/C9H8ClNO3/c1-5(12)11-6-2-3-7(9(13)14)8(10)4-6/h2-4H,1H3,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.62 g/mol  logS: -2.29802  SlogP: 1.9966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016662  Sterimol/B1: 2.54436  Sterimol/B2: 2.54802  Sterimol/B3: 4.013
  Sterimol/B4: 4.76357  Sterimol/L: 13.0277 
 
 Surface and Volume Properties
  Accessible surface: 387.519  Positive charged surface: 201.48  Negative charged surface: 186.039  Volume: 179.25
  Hydrophobic surface: 247.286  Hydrophilic surface: 140.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02629655
PUBCHEM-ZINC00045787