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PUBCHEM-ZINC04419734

 MMsINC code: MMs03120478
Type: Neutral
Formula: C17H22N2O6
SMILES:   O1C(C2OC(OC2C1NC(=O)CNC(=O)c1ccccc1)(C)C)CO
InChI:   InChI=1/C17H22N2O6/c1-17(2)24-13-11(9-20)23-16(14(13)25-17)19-12(21)8-18-15(22)10-6-4-3-5-7-10/h3-7,11,13-14,16,20H,8-9H2,1-2H3,(H,18,22)(H,19,21)/t11-,13-,14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.371 g/mol  logS: -2.81775  SlogP: -0.2301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654496  Sterimol/B1: 2.53392  Sterimol/B2: 2.62225  Sterimol/B3: 4.75868
  Sterimol/B4: 8.04741  Sterimol/L: 17.8025 
 
 Surface and Volume Properties
  Accessible surface: 622.315  Positive charged surface: 402.379  Negative charged surface: 219.936  Volume: 321.25
  Hydrophobic surface: 413.453  Hydrophilic surface: 208.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.