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PUBCHEM-ZINC06600764

 MMsINC code: MMs03815875
Type: Ionized
Formula: C28H29FNO3+
SMILES:   Fc1ccc(cc1)C1c2c(OC(=C1C[NH+]1CCOCC1)c1ccc(OCC)cc1)cccc2
InChI:   InChI=1/C28H28FNO3/c1-2-32-23-13-9-21(10-14-23)28-25(19-30-15-17-31-18-16-30)27(20-7-11-22(29)12-8-20)24-5-3-4-6-26(24)33-28/h3-14,27H,2,15-19H2,1H3/p+1/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.542 g/mol  logS: -6.76821  SlogP: 4.0751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211567  Sterimol/B1: 4.27721  Sterimol/B2: 5.17196  Sterimol/B3: 6.64299
  Sterimol/B4: 7.37  Sterimol/L: 17.0715 
 
 Surface and Volume Properties
  Accessible surface: 725.532  Positive charged surface: 490.41  Negative charged surface: 235.123  Volume: 445.5
  Hydrophobic surface: 671.837  Hydrophilic surface: 53.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03815874
PUBCHEM-ZINC06600764