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CHEMBRIDGE-ZINC02880697

 MMsINC code: MMs00733673
Type: Neutral
Formula: C16H18FNO3
SMILES:   Fc1ccc(cc1)-c1n(CCOC)c(cc1)CCC(O)=O
InChI:   InChI=1/C16H18FNO3/c1-21-11-10-18-14(7-9-16(19)20)6-8-15(18)12-2-4-13(17)5-3-12/h2-6,8H,7,9-11H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.322 g/mol  logS: -2.62062  SlogP: 3.22417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055114  Sterimol/B1: 2.43872  Sterimol/B2: 2.44773  Sterimol/B3: 3.69164
  Sterimol/B4: 9.0343  Sterimol/L: 15.533 
 
 Surface and Volume Properties
  Accessible surface: 526.525  Positive charged surface: 324.983  Negative charged surface: 201.542  Volume: 277.375
  Hydrophobic surface: 409.336  Hydrophilic surface: 117.189
 
 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


MMs00733674
CHEMBRIDGE-ZINC02880697