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PUBCHEM-ZINC04015541

 MMsINC code: MMs03087283
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3941 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: 0.109137  Sterimol/B1: 2.52081  Sterimol/B2: 3.22968  Sterimol/B3: 6.01034
  Sterimol/B4: 11.4978  Sterimol/L: 17.5338 
 
 Surface and Volume Properties
  Accessible surface: 723.836  Positive charged surface: 486.795  Negative charged surface: 237.041  Volume: 402.5
  Hydrophobic surface: 491.398  Hydrophilic surface: 232.438
 
 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.