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PUBCHEM-ZINC02040886

 MMsINC code: MMs02862931
Type: Ionized
Formula: C19H20NO4+
SMILES:   O1c2c3-c4c(CC5[NH+](CCc(c35)cc2OC1)C)ccc(OC)c4O
InChI:   InChI=1/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.372 g/mol  logS: -3.66959  SlogP: 1.55994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540605  Sterimol/B1: 2.03945  Sterimol/B2: 3.09993  Sterimol/B3: 3.53305
  Sterimol/B4: 9.66873  Sterimol/L: 14.5601 
 
 Surface and Volume Properties
  Accessible surface: 529.99  Positive charged surface: 415.597  Negative charged surface: 105.637  Volume: 305.125
  Hydrophobic surface: 425.613  Hydrophilic surface: 104.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02862930
PUBCHEM-ZINC02040886