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NCID-ZINC05810406

 MMsINC code: MMs02500038
Type: Neutral
Formula: C22H27N3O11
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2N=C(OC)N(C)
C(=O)c2cc1
InChI:   InChI=1/C22H27N3O11/c1-10(26)32-9-15-16(33-11(2)27)17(34-12(3)28)18(35-13(4)29)21(36-15)25-8-7-14-19(25)23-22(31-6)24(5)20(14)30/h7-8,15-18,21H,9H2,1-6H3/t15-,16+,17-,18-,21+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.468 g/mol  logS: -2.6451  SlogP: 0.5587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303135  Sterimol/B1: 4.34197  Sterimol/B2: 4.90873  Sterimol/B3: 5.71375
  Sterimol/B4: 9.02832  Sterimol/L: 13.9921 
 
 Surface and Volume Properties
  Accessible surface: 718.58  Positive charged surface: 470.647  Negative charged surface: 247.933  Volume: 438.625
  Hydrophobic surface: 520.655  Hydrophilic surface: 197.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.