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NCID-ZINC05810401

 MMsINC code: MMs02500034
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4589 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: 0.271821  Sterimol/B1: 2.04366  Sterimol/B2: 3.62424  Sterimol/B3: 7.12599
  Sterimol/B4: 12.6246  Sterimol/L: 15.6479 
 
 Surface and Volume Properties
  Accessible surface: 777.301  Positive charged surface: 521.224  Negative charged surface: 256.078  Volume: 441
  Hydrophobic surface: 587.074  Hydrophilic surface: 190.227
 
 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.