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IBS-ZINC02119074

 MMsINC code: MMs01789659
Type: Ionized
Formula: C21H24NO5+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(=O)c1cc(ccc1O)C)c2OC
InChI:   InChI=1/C21H23NO5/c1-12-4-5-16(23)14(8-12)17(24)10-15-19-13(6-7-22(15)2)9-18-20(21(19)25-3)27-11-26-18/h4-5,8-9,15,23H,6-7,10-11H2,1-3H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.425 g/mol  logS: -3.51443  SlogP: 1.91829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322695  Sterimol/B1: 3.95483  Sterimol/B2: 5.23438  Sterimol/B3: 5.56465
  Sterimol/B4: 7.12682  Sterimol/L: 12.9685 
 
 Surface and Volume Properties
  Accessible surface: 607.707  Positive charged surface: 463.475  Negative charged surface: 144.231  Volume: 353.125
  Hydrophobic surface: 498.389  Hydrophilic surface: 109.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs01789658
IBS-ZINC02119074