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PUBCHEM-ZINC06371968

 MMsINC code: MMs03690153
Type: Ionized
Formula: C25H27ClNO3+
SMILES:   Cl\C(=C(\c1ccc(OCC[NH+](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/p+1/b25-24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.948 g/mol  logS: -5.85279  SlogP: 3.89679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589317  Sterimol/B1: 3.70929  Sterimol/B2: 4.14739  Sterimol/B3: 5.48571
  Sterimol/B4: 6.29485  Sterimol/L: 21.6156 
 
 Surface and Volume Properties
  Accessible surface: 744.289  Positive charged surface: 529.745  Negative charged surface: 214.544  Volume: 424.75
  Hydrophobic surface: 630.575  Hydrophilic surface: 113.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03690152
PUBCHEM-ZINC06371968