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NCID-ZINC01723994

MMsINC code: MMs02348069

Type: Ionized
Formula: C13H16ClFNO2-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.7591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.727 g/mol  logS: -2.5745  SlogP: 1.38377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0804666  Sterimol/B1: 2.49916  Sterimol/B2: 2.51258  Sterimol/B3: 3.55783
  Sterimol/B4: 9.10167  Sterimol/L: 14.0597 
 
 Surface and Volume Properties
  Accessible surface: 496.211  Positive charged surface: 258.462  Negative charged surface: 237.749  Volume: 253.625
  Hydrophobic surface: 280.798  Hydrophilic surface: 215.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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MMs02348068
NCID-ZINC01723994