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IBS-ZINC02155397

 MMsINC code: MMs01796677
Type: Ionized
Formula: C22H28NO5+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(O)Cc1ccccc1OC)c2OC
InChI:   InChI=1/C22H27NO5/c1-23-9-8-15-11-19-21(28-13-27-19)22(26-3)20(15)17(23)12-16(24)10-14-6-4-5-7-18(14)25-2/h4-7,11,16-17,24H,8-10,12-13H2,1-3H3/p+1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.468 g/mol  logS: -3.30027  SlogP: 1.63354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31537  Sterimol/B1: 2.33649  Sterimol/B2: 3.20461  Sterimol/B3: 6.41418
  Sterimol/B4: 9.52268  Sterimol/L: 13.9255 
 
 Surface and Volume Properties
  Accessible surface: 626.264  Positive charged surface: 504.775  Negative charged surface: 121.489  Volume: 378.5
  Hydrophobic surface: 548.943  Hydrophilic surface: 77.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01796676
IBS-ZINC02155397