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CHEMBRIDGE-ZINC04657524

 MMsINC code: MMs00774837
Type: Neutral
Formula: C17H20ClNO2
SMILES:   Clc1cc(cc(OC)c1OC)CNC(C)c1ccccc1
InChI:   InChI=1/C17H20ClNO2/c1-12(14-7-5-4-6-8-14)19-11-13-9-15(18)17(21-3)16(10-13)20-2/h4-10,12,19H,11H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.805 g/mol  logS: -4.05554  SlogP: 4.5699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949781  Sterimol/B1: 2.50747  Sterimol/B2: 2.8128  Sterimol/B3: 5.18613
  Sterimol/B4: 7.7885  Sterimol/L: 16.158 
 
 Surface and Volume Properties
  Accessible surface: 583.368  Positive charged surface: 374.962  Negative charged surface: 208.406  Volume: 304.375
  Hydrophobic surface: 535.465  Hydrophilic surface: 47.903
 
 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


MMs00774838
CHEMBRIDGE-ZINC04657524