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NCID-ZINC01732326

 MMsINC code: MMs02355098
Type: Neutral
Formula: C11H12F2O3
SMILES:   Fc1cc(F)ccc1OCC(OCCC)=O
InChI:   InChI=1/C11H12F2O3/c1-2-5-15-11(14)7-16-10-4-3-8(12)6-9(10)13/h3-4,6H,2,5,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.21 g/mol  logS: -2.96237  SlogP: 2.2968  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0135418  Sterimol/B1: 2.37569  Sterimol/B2: 2.3769  Sterimol/B3: 3.94756
  Sterimol/B4: 4.11473  Sterimol/L: 16.2379 
 
 Surface and Volume Properties
  Accessible surface: 451.535  Positive charged surface: 265.629  Negative charged surface: 185.906  Volume: 203.75
  Hydrophobic surface: 378.544  Hydrophilic surface: 72.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.