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NCID-ZINC05385102

 MMsINC code: MMs02457081
Type: Ionized
Formula: C21H26NO6+
SMILES:   O1c2c(OC1)cc1c(c2)C([NH+](CC1)C)C(O)c1ccc(OC)c(OC)c1CO
InChI:   InChI=1/C21H25NO6/c1-22-7-6-12-8-17-18(28-11-27-17)9-14(12)19(22)20(24)13-4-5-16(25-2)21(26-3)15(13)10-23/h4-5,8-9,19-20,23-24H,6-7,10-11H2,1-3H3/p+1/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.44 g/mol  logS: -2.80805  SlogP: 1.22767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718975  Sterimol/B1: 2.48363  Sterimol/B2: 2.73012  Sterimol/B3: 5.50668
  Sterimol/B4: 8.20292  Sterimol/L: 16.6945 
 
 Surface and Volume Properties
  Accessible surface: 619.59  Positive charged surface: 507.874  Negative charged surface: 111.716  Volume: 368.875
  Hydrophobic surface: 462.854  Hydrophilic surface: 156.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs02457080
NCID-ZINC05385102