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BACHEM-ZINC02570198

 MMsINC code: MMs00484418
Type: Neutral
Formula: C21H26N2O5
SMILES:   O(C)c1ccc(cc1)C(NC(CCC(=O)N)C(OC)=O)c1ccc(OC)cc1
InChI:   InChI=1/C21H26N2O5/c1-26-16-8-4-14(5-9-16)20(15-6-10-17(27-2)11-7-15)23-18(21(25)28-3)12-13-19(22)24/h4-11,18,20,23H,12-13H2,1-3H3,(H2,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.448 g/mol  logS: -3.76446  SlogP: 2.2854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158365  Sterimol/B1: 2.16395  Sterimol/B2: 2.20867  Sterimol/B3: 5.36527
  Sterimol/B4: 11.2819  Sterimol/L: 14.6761 
 
 Surface and Volume Properties
  Accessible surface: 674.061  Positive charged surface: 513.52  Negative charged surface: 160.542  Volume: 374.25
  Hydrophobic surface: 529.874  Hydrophilic surface: 144.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00484419
BACHEM-ZINC02570198