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PUBCHEM-ZINC06437408

 MMsINC code: MMs03727894
Type: Neutral
Formula: C13H14Cl2FNO
SMILES:   Clc1cc(Cl)ccc1OCC(F)CN(CC#C)C
InChI:   InChI=1/C13H14Cl2FNO/c1-3-6-17(2)8-11(16)9-18-13-5-4-10(14)7-12(13)15/h1,4-5,7,11H,6,8-9H2,2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.165 g/mol  logS: -4.04407  SlogP: 3.69521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615668  Sterimol/B1: 2.195  Sterimol/B2: 4.30451  Sterimol/B3: 4.55502
  Sterimol/B4: 4.84269  Sterimol/L: 17.7888 
 
 Surface and Volume Properties
  Accessible surface: 518.088  Positive charged surface: 239.474  Negative charged surface: 278.614  Volume: 260.125
  Hydrophobic surface: 458.355  Hydrophilic surface: 59.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03727895
PUBCHEM-ZINC06437408