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NCID-ZINC01723994

 MMsINC code: MMs02348068
Type: Neutral
Formula: C13H17ClFNO2
SMILES:   ClCCN(CCF)c1cc(ccc1)CCC(O)=O
InChI:   InChI=1/C13H17ClFNO2/c14-6-8-16(9-7-15)12-3-1-2-11(10-12)4-5-13(17)18/h1-3,10H,4-9H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.735 g/mol  logS: -2.31405  SlogP: 2.71847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0737492  Sterimol/B1: 2.40062  Sterimol/B2: 2.4953  Sterimol/B3: 3.60239
  Sterimol/B4: 9.05434  Sterimol/L: 14.7583 
 
 Surface and Volume Properties
  Accessible surface: 500.127  Positive charged surface: 277.485  Negative charged surface: 222.642  Volume: 255.125
  Hydrophobic surface: 277.498  Hydrophilic surface: 222.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02348069
NCID-ZINC01723994