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CHEMBRIDGE-ZINC02099771

 MMsINC code: MMs00702375
Type: Ionized
Formula: C20H26NO5+
SMILES:   O(C)c1c(OC)cc(cc1OC)C1[NH2+]CCc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C20H25NO5/c1-22-15-8-12-6-7-21-19(14(12)11-16(15)23-2)13-9-17(24-3)20(26-5)18(10-13)25-4/h8-11,19,21H,6-7H2,1-5H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.43 g/mol  logS: -3.30466  SlogP: 2.03397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255753  Sterimol/B1: 2.49334  Sterimol/B2: 4.37273  Sterimol/B3: 7.01147
  Sterimol/B4: 7.88596  Sterimol/L: 15.3257 
 
 Surface and Volume Properties
  Accessible surface: 638.164  Positive charged surface: 572.877  Negative charged surface: 65.2868  Volume: 357.25
  Hydrophobic surface: 569.224  Hydrophilic surface: 68.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00702374
CHEMBRIDGE-ZINC02099771