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PUBCHEM-ZINC00984013

 MMsINC code: MMs02749352
Type: Neutral
Formula: C10H5ClO4
SMILES:   Clc1cc2OC(=CC(=O)c2cc1)C(O)=O
InChI:   InChI=1/C10H5ClO4/c11-5-1-2-6-7(12)4-9(10(13)14)15-8(6)3-5/h1-4H,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.599 g/mol  logS: -3.51072  SlogP: 1.8836  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.55514e-07  Sterimol/B1: 2.09765  Sterimol/B2: 2.10368  Sterimol/B3: 4.62254
  Sterimol/B4: 4.63094  Sterimol/L: 11.9108 
 
 Surface and Volume Properties
  Accessible surface: 385.005  Positive charged surface: 159.75  Negative charged surface: 225.255  Volume: 176.625
  Hydrophobic surface: 239.717  Hydrophilic surface: 145.288
 
 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


MMs02749353
PUBCHEM-ZINC00984013