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IBS-ZINC02134530

 MMsINC code: MMs01793657
Type: Ionized
Formula: C21H26NO5+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(O)c1ccc(OC)cc1)c2OC
InChI:   InChI=1/C21H25NO5/c1-22-9-8-14-10-18-20(27-12-26-18)21(25-3)19(14)16(22)11-17(23)13-4-6-15(24-2)7-5-13/h4-7,10,16-17,23H,8-9,11-12H2,1-3H3/p+1/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.441 g/mol  logS: -3.2388  SlogP: 1.85907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143886  Sterimol/B1: 2.44437  Sterimol/B2: 3.39833  Sterimol/B3: 5.50792
  Sterimol/B4: 9.15953  Sterimol/L: 16.9213 
 
 Surface and Volume Properties
  Accessible surface: 624.76  Positive charged surface: 514.297  Negative charged surface: 110.463  Volume: 361.125
  Hydrophobic surface: 524.894  Hydrophilic surface: 99.866
 
 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:


MMs01793656
IBS-ZINC02134530