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CHEMBRIDGE-ZINC04869363

 MMsINC code: MMs00807152
Type: Neutral
Formula: C19H22ClNO3
SMILES:   Clc1cc(cc(OC)c1OCC=C)CNCc1ccc(OC)cc1
InChI:   InChI=1/C19H22ClNO3/c1-4-9-24-19-17(20)10-15(11-18(19)23-3)13-21-12-14-5-7-16(22-2)8-6-14/h4-8,10-11,21H,1,9,12-13H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.842 g/mol  logS: -4.27494  SlogP: 4.7446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740361  Sterimol/B1: 2.3896  Sterimol/B2: 3.76707  Sterimol/B3: 5.73734
  Sterimol/B4: 6.49415  Sterimol/L: 20.0548 
 
 Surface and Volume Properties
  Accessible surface: 657.735  Positive charged surface: 435.367  Negative charged surface: 222.368  Volume: 339.875
  Hydrophobic surface: 556.052  Hydrophilic surface: 101.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00807153
CHEMBRIDGE-ZINC04869363