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PUBCHEM-ZINC01846491

 MMsINC code: MMs02824185
Type: Neutral
Formula: C10H11FO3
SMILES:   Fc1cc(ccc1O)CCCC(O)=O
InChI:   InChI=1/C10H11FO3/c11-8-6-7(4-5-9(8)12)2-1-3-10(13)14/h4-6,12H,1-3H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.193 g/mol  logS: -1.74592  SlogP: 1.93857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780933  Sterimol/B1: 2.42107  Sterimol/B2: 2.92866  Sterimol/B3: 3.82236
  Sterimol/B4: 5.0689  Sterimol/L: 13.8679 
 
 Surface and Volume Properties
  Accessible surface: 401.096  Positive charged surface: 237.475  Negative charged surface: 163.621  Volume: 179.875
  Hydrophobic surface: 250.555  Hydrophilic surface: 150.541
 
 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


MMs02824186
PUBCHEM-ZINC01846491