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PUBCHEM-ZINC06371968

 MMsINC code: MMs03690152
Type: Neutral
Formula: C25H26ClNO3
SMILES:   Cl\C(=C(\c1ccc(OCCN(C)C)cc1)/c1ccc(O)cc1)\c1ccc(OC)cc1
InChI:   InChI=1/C25H26ClNO3/c1-27(2)16-17-30-23-14-6-19(7-15-23)24(18-4-10-21(28)11-5-18)25(26)20-8-12-22(29-3)13-9-20/h4-15,28H,16-17H2,1-3H3/b25-24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.94 g/mol  logS: -5.87718  SlogP: 5.31389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501505  Sterimol/B1: 3.3392  Sterimol/B2: 3.81097  Sterimol/B3: 5.47496
  Sterimol/B4: 6.36936  Sterimol/L: 21.5283 
 
 Surface and Volume Properties
  Accessible surface: 728.621  Positive charged surface: 517.312  Negative charged surface: 211.308  Volume: 419.5
  Hydrophobic surface: 660.297  Hydrophilic surface: 68.324
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03690153
PUBCHEM-ZINC06371968