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IBS-ZINC04028331

 MMsINC code: MMs01875536
Type: Ionized
Formula: C21H28NO4+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(=O)C1CCC(=CC1)C)c2OC
InChI:   InChI=1/C21H27NO4/c1-13-4-6-14(7-5-13)17(23)11-16-19-15(8-9-22(16)2)10-18-20(21(19)24-3)26-12-25-18/h4,10,14,16H,5-9,11-12H2,1-3H3/p+1/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.458 g/mol  logS: -2.65516  SlogP: 2.33687  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.257572  Sterimol/B1: 4.24161  Sterimol/B2: 5.77384  Sterimol/B3: 5.80275
  Sterimol/B4: 6.87393  Sterimol/L: 13.4415 
 
 Surface and Volume Properties
  Accessible surface: 605.167  Positive charged surface: 495.749  Negative charged surface: 109.418  Volume: 356.5
  Hydrophobic surface: 504.619  Hydrophilic surface: 100.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs01875535
IBS-ZINC04028331