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PUBCHEM-ZINC00984664

 MMsINC code: MMs02749651
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)=89.2359 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: 0.069729  Sterimol/B1: 2.49676  Sterimol/B2: 3.28231  Sterimol/B3: 5.14168
  Sterimol/B4: 8.61397  Sterimol/L: 18.4863 
 
 Surface and Volume Properties
  Accessible surface: 626.12  Positive charged surface: 408.007  Negative charged surface: 218.114  Volume: 321.625
  Hydrophobic surface: 405.757  Hydrophilic surface: 220.363
 
 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.