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PUBCHEM-ZINC04015542

 MMsINC code: MMs03087284
Type: Neutral
Formula: C21H32N2O6
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(OC(C)(C)C)=O)C(C)C)C(OCC)=O
InChI:   InChI=1/C21H32N2O6/c1-7-28-19(26)16(12-14-8-10-15(24)11-9-14)22-18(25)17(13(2)3)23-20(27)29-21(4,5)6/h8-11,13,16-17,24H,7,12H2,1-6H3,(H,22,25)(H,23,27)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.495 g/mol  logS: -3.92768  SlogP: 2.53187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701077  Sterimol/B1: 2.54259  Sterimol/B2: 3.43272  Sterimol/B3: 4.12933
  Sterimol/B4: 12.1401  Sterimol/L: 16.9111 
 
 Surface and Volume Properties
  Accessible surface: 705.187  Positive charged surface: 473.303  Negative charged surface: 231.884  Volume: 402.625
  Hydrophobic surface: 464.266  Hydrophilic surface: 240.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.