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FDA-ZINC00057253

 MMsINC code: MMs01725069
Type: Neutral
Formula: C17H20ClNO
SMILES:   Clc1ccccc1C(O)(CCN(C)C)c1ccccc1
InChI:   InChI=1/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.806 g/mol  logS: -3.75775  SlogP: 3.8391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21897  Sterimol/B1: 2.07223  Sterimol/B2: 4.03748  Sterimol/B3: 5.54298
  Sterimol/B4: 7.54827  Sterimol/L: 13.368 
 
 Surface and Volume Properties
  Accessible surface: 514.077  Positive charged surface: 327.032  Negative charged surface: 187.046  Volume: 287.5
  Hydrophobic surface: 491.216  Hydrophilic surface: 22.861
 
 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


MMs01725070
FDA-ZINC00057253