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CHEMBLOCK-ZINC06668032

 MMsINC code: MMs00582184
Type: Neutral
Formula: C19H21N3O6
SMILES:   O1C(C2OC(OC2C1N1C=CC(=NC1=O)NC(=O)c1ccccc1)(C)C)CO
InChI:   InChI=1/C19H21N3O6/c1-19(2)27-14-12(10-23)26-17(15(14)28-19)22-9-8-13(21-18(22)25)20-16(24)11-6-4-3-5-7-11/h3-9,12,14-15,17,23H,10H2,1-2H3,(H,20,21,24,25)/t12-,14+,15+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=96.4104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.392 g/mol  logS: -3.67121  SlogP: 1.0015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799912  Sterimol/B1: 2.02845  Sterimol/B2: 3.87723  Sterimol/B3: 4.61898
  Sterimol/B4: 7.94814  Sterimol/L: 18.1661 
 
 Surface and Volume Properties
  Accessible surface: 628.891  Positive charged surface: 393.742  Negative charged surface: 235.149  Volume: 346.25
  Hydrophobic surface: 427.612  Hydrophilic surface: 201.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.