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ENAMINE-ZINC06590092

 MMsINC code: MMs01681211
Type: Ionized
Formula: C24H26NO5+
SMILES:   O1CC[NH+](CC1)C(c1c2cc(OC)ccc2ccc1O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C24H25NO5/c1-28-19-9-7-16-8-10-21(26)22(20(16)15-19)23(25-11-13-30-14-12-25)17-3-5-18(6-4-17)24(27)29-2/h3-10,15,23,26H,11-14H2,1-2H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.474 g/mol  logS: -5.23936  SlogP: 2.4406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262299  Sterimol/B1: 2.26512  Sterimol/B2: 2.46667  Sterimol/B3: 7.34166
  Sterimol/B4: 10.771  Sterimol/L: 15.4476 
 
 Surface and Volume Properties
  Accessible surface: 682.277  Positive charged surface: 503.008  Negative charged surface: 168.972  Volume: 399.25
  Hydrophobic surface: 585.011  Hydrophilic surface: 97.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01681210
ENAMINE-ZINC06590092