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IBS-ZINC02674096

 MMsINC code: MMs01869833
Type: Neutral
Formula: C22H30N2O6
SMILES:   O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)N1CCCCC1c1cccnc1)(C)C
InChI:   InChI=1/C22H30N2O6/c1-21(2)27-15-16(28-21)18-20(30-22(3,4)29-18)26-17(15)19(25)24-11-6-5-9-14(24)13-8-7-10-23-12-13/h7-8,10,12,14-18,20H,5-6,9,11H2,1-4H3/t14-,15+,16-,17-,18+,20+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.49 g/mol  logS: -3.38224  SlogP: 2.6272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30237  Sterimol/B1: 2.35052  Sterimol/B2: 4.29737  Sterimol/B3: 5.86167
  Sterimol/B4: 9.15344  Sterimol/L: 14.4635 
 
 Surface and Volume Properties
  Accessible surface: 643.422  Positive charged surface: 456.34  Negative charged surface: 187.082  Volume: 392
  Hydrophobic surface: 485.656  Hydrophilic surface: 157.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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: no related molecules available.