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ANALYTICONDISCOVERY-ZINC04222746

 MMsINC code: MMs00031251
Type: Neutral
Formula: C15H19N3O5
SMILES:   O1C2C(OCC2OCC(=O)N)C(NC(=O)Nc2ccccc2)C1
InChI:   InChI=1/C15H19N3O5/c16-12(19)8-21-11-7-23-13-10(6-22-14(11)13)18-15(20)17-9-4-2-1-3-5-9/h1-5,10-11,13-14H,6-8H2,(H2,16,19)(H2,17,18,20)/t10-,11+,13+,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.333 g/mol  logS: -2.43235  SlogP: -0.1552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039586  Sterimol/B1: 3.41744  Sterimol/B2: 3.42669  Sterimol/B3: 3.99074
  Sterimol/B4: 4.3935  Sterimol/L: 19.8162 
 
 Surface and Volume Properties
  Accessible surface: 575.719  Positive charged surface: 408.847  Negative charged surface: 166.872  Volume: 292.875
  Hydrophobic surface: 372.156  Hydrophilic surface: 203.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.