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CHEMBRIDGE-ZINC04657523

 MMsINC code: MMs00774835
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8819 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: 0.09596  Sterimol/B1: 2.56556  Sterimol/B2: 2.83302  Sterimol/B3: 5.39379
  Sterimol/B4: 7.80721  Sterimol/L: 16.3657 
 
 Surface and Volume Properties
  Accessible surface: 581.809  Positive charged surface: 379.791  Negative charged surface: 202.018  Volume: 303.125
  Hydrophobic surface: 534.6  Hydrophilic surface: 47.209
 
 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


MMs00774836
CHEMBRIDGE-ZINC04657523