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NCID-ZINC01736782

 MMsINC code: MMs02358076
Type: Neutral
Formula: C13H17ClFNO2
SMILES:   ClCCN(CCF)c1ccc(cc1)CCC(O)=O
InChI:   InChI=1/C13H17ClFNO2/c14-7-9-16(10-8-15)12-4-1-11(2-5-12)3-6-13(17)18/h1-2,4-5H,3,6-10H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6536 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: 0.0671838  Sterimol/B1: 3.06077  Sterimol/B2: 3.15718  Sterimol/B3: 4.09086
  Sterimol/B4: 6.24348  Sterimol/L: 15.1062 
 
 Surface and Volume Properties
  Accessible surface: 500.876  Positive charged surface: 282.899  Negative charged surface: 217.977  Volume: 255.25
  Hydrophobic surface: 280.358  Hydrophilic surface: 220.518
 
 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


MMs02358077
NCID-ZINC01736782