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PUBCHEM-ZINC06426210

 MMsINC code: MMs03725752
Type: Neutral
Formula: C16H17ClN2O2
SMILES:   Clc1cc2c(NC(OC2(C#CCN(C)C)C2CC2)=O)cc1
InChI:   InChI=1/C16H17ClN2O2/c1-19(2)9-3-8-16(11-4-5-11)13-10-12(17)6-7-14(13)18-15(20)21-16/h6-7,10-11H,4-5,9H2,1-2H3,(H,18,20)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.777 g/mol  logS: -3.97532  SlogP: 3.38391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269701  Sterimol/B1: 5.1746  Sterimol/B2: 5.21672  Sterimol/B3: 5.39318
  Sterimol/B4: 5.45116  Sterimol/L: 11.9558 
 
 Surface and Volume Properties
  Accessible surface: 544.088  Positive charged surface: 341.336  Negative charged surface: 202.752  Volume: 288.625
  Hydrophobic surface: 409.556  Hydrophilic surface: 134.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03725753
PUBCHEM-ZINC06426210