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PUBCHEM-ZINC01449718

 MMsINC code: MMs02806844
Type: Neutral
Formula: C17H16ClFN2O2
SMILES:   Clc1cc(C)c(OC(C(=O)N\N=C\c2ccc(F)cc2)C)cc1
InChI:   InChI=1/C17H16ClFN2O2/c1-11-9-14(18)5-8-16(11)23-12(2)17(22)21-20-10-13-3-6-15(19)7-4-13/h3-10,12H,1-2H3,(H,21,22)/b20-10+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.778 g/mol  logS: -5.13192  SlogP: 3.70512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025944  Sterimol/B1: 2.05457  Sterimol/B2: 3.55995  Sterimol/B3: 3.81685
  Sterimol/B4: 6.49715  Sterimol/L: 19.7969 
 
 Surface and Volume Properties
  Accessible surface: 592.277  Positive charged surface: 299.521  Negative charged surface: 292.756  Volume: 305.875
  Hydrophobic surface: 498.051  Hydrophilic surface: 94.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02806845
PUBCHEM-ZINC01449718