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OAKWOOD-ZINC02378664

 MMsINC code: MMs02543419
Type: Neutral
Formula: C10H9FO3
SMILES:   Fc1cc(ccc1)C(=O)CCC(O)=O
InChI:   InChI=1/C10H9FO3/c11-8-3-1-2-7(6-8)9(12)4-5-10(13)14/h1-3,6H,4-5H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.177 g/mol  logS: -1.74445  SlogP: 1.8732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148532  Sterimol/B1: 2.37491  Sterimol/B2: 2.37687  Sterimol/B3: 2.99575
  Sterimol/B4: 5.09538  Sterimol/L: 13.3986 
 
 Surface and Volume Properties
  Accessible surface: 382.729  Positive charged surface: 201.774  Negative charged surface: 180.955  Volume: 175.625
  Hydrophobic surface: 254.29  Hydrophilic surface: 128.439
 
 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


MMs02543420
OAKWOOD-ZINC02378664