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NCID-ZINC01697181

 MMsINC code: MMs02327806
Type: Ionized
Formula: C22H28NO7+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)C(O)c1ccc(OC)c(OC)c1CO)c2OC
InChI:   InChI=1/C22H27NO7/c1-23-8-7-12-9-16-21(30-11-29-16)22(28-4)17(12)18(23)19(25)13-5-6-15(26-2)20(27-3)14(13)10-24/h5-6,9,18-19,24-25H,7-8,10-11H2,1-4H3/p+1/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.466 g/mol  logS: -2.85843  SlogP: 1.23627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116497  Sterimol/B1: 2.23146  Sterimol/B2: 3.98976  Sterimol/B3: 6.60417
  Sterimol/B4: 6.66818  Sterimol/L: 17.2726 
 
 Surface and Volume Properties
  Accessible surface: 640.087  Positive charged surface: 539.724  Negative charged surface: 100.363  Volume: 391.625
  Hydrophobic surface: 515.769  Hydrophilic surface: 124.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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:


MMs02327805
NCID-ZINC01697181