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PUBCHEM-ZINC04097635

 MMsINC code: MMs03090523
Type: Ionized
Formula: C19H24NO6+
SMILES:   O1c2c(OC1)cc1C34C([NH+](Cc1c2OC)CC3)CC(OC(=O)C)CC4O
InChI:   InChI=1/C19H23NO6/c1-10(21)26-11-5-15-19(16(22)6-11)3-4-20(15)8-12-13(19)7-14-18(17(12)23-2)25-9-24-14/h7,11,15-16,22H,3-6,8-9H2,1-2H3/p+1/t11-,15-,16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.402 g/mol  logS: -2.28639  SlogP: 0.1853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216975  Sterimol/B1: 2.39219  Sterimol/B2: 2.43245  Sterimol/B3: 6.01759
  Sterimol/B4: 7.74585  Sterimol/L: 14.4872 
 
 Surface and Volume Properties
  Accessible surface: 565.669  Positive charged surface: 450.43  Negative charged surface: 115.238  Volume: 330.5
  Hydrophobic surface: 441.772  Hydrophilic surface: 123.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03090522
PUBCHEM-ZINC04097635