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PUBCHEM-ZINC04973984

 MMsINC code: MMs03186855
Type: Neutral
Formula: C21H26N2O4
SMILES:   O(C)c1ccc(NC(=O)C(NC(OCc2ccccc2)=O)CC(C)C)cc1
InChI:   InChI=1/C21H26N2O4/c1-15(2)13-19(20(24)22-17-9-11-18(26-3)12-10-17)23-21(25)27-14-16-7-5-4-6-8-16/h4-12,15,19H,13-14H2,1-3H3,(H,22,24)(H,23,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -5.21406  SlogP: 4.2412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431273  Sterimol/B1: 2.13304  Sterimol/B2: 2.7003  Sterimol/B3: 4.58631
  Sterimol/B4: 9.48201  Sterimol/L: 20.5718 
 
 Surface and Volume Properties
  Accessible surface: 690.686  Positive charged surface: 457.322  Negative charged surface: 233.364  Volume: 367.875
  Hydrophobic surface: 562.264  Hydrophilic surface: 128.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.