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NCID-ZINC01568915

 MMsINC code: MMs02229645
Type: Neutral
Formula: C22H27NO5
SMILES:   O(C(=O)c1cc(OC)c(OC)c(OC)c1)C1c2c(CCC1N(C)C)cccc2
InChI:   InChI=1/C22H27NO5/c1-23(2)17-11-10-14-8-6-7-9-16(14)20(17)28-22(24)15-12-18(25-3)21(27-5)19(13-15)26-4/h6-9,12-13,17,20H,10-11H2,1-5H3/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.46 g/mol  logS: -3.96918  SlogP: 3.58237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181952  Sterimol/B1: 2.12253  Sterimol/B2: 3.88592  Sterimol/B3: 7.67661
  Sterimol/B4: 7.80836  Sterimol/L: 16.1845 
 
 Surface and Volume Properties
  Accessible surface: 670.78  Positive charged surface: 533.495  Negative charged surface: 137.285  Volume: 378.625
  Hydrophobic surface: 629.897  Hydrophilic surface: 40.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02229646
NCID-ZINC01568915