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PUBCHEM-ZINC06378779

 MMsINC code: MMs03692088
Type: Ionized
Formula: C20H24NO5+
SMILES:   O1c2c(CC3[NH+](CC(O)c4c3c1c(OC)cc4)C)ccc(OC)c2OC
InChI:   InChI=1/C20H23NO5/c1-21-10-14(22)12-6-8-15(23-2)19-17(12)13(21)9-11-5-7-16(24-3)20(25-4)18(11)26-19/h5-8,13-14,22H,9-10H2,1-4H3/p+1/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.414 g/mol  logS: -3.26952  SlogP: 1.85457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848377  Sterimol/B1: 2.22804  Sterimol/B2: 2.53708  Sterimol/B3: 5.04214
  Sterimol/B4: 9.38949  Sterimol/L: 14.9511 
 
 Surface and Volume Properties
  Accessible surface: 572.596  Positive charged surface: 474.343  Negative charged surface: 98.2529  Volume: 345.375
  Hydrophobic surface: 484.938  Hydrophilic surface: 87.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03692087
PUBCHEM-ZINC06378779