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OAKWOOD-ZINC02521382

 MMsINC code: MMs02544196
Type: Neutral
Formula: C12H8ClFO4
SMILES:   Clc1cc(OCc2oc(cc2)C(O)=O)ccc1F
InChI:   InChI=1/C12H8ClFO4/c13-9-5-7(1-3-10(9)14)17-6-8-2-4-11(18-8)12(15)16/h1-5H,6H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.643 g/mol  logS: -4.10632  SlogP: 3.6157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807798  Sterimol/B1: 2.24939  Sterimol/B2: 2.57459  Sterimol/B3: 4.62997
  Sterimol/B4: 5.20159  Sterimol/L: 15.2382 
 
 Surface and Volume Properties
  Accessible surface: 468.978  Positive charged surface: 208.018  Negative charged surface: 260.961  Volume: 217.5
  Hydrophobic surface: 342.892  Hydrophilic surface: 126.086
 
 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


MMs02544197
OAKWOOD-ZINC02521382