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PUBCHEM-ZINC04973985

 MMsINC code: MMs03186856
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5217 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: 0.0602834  Sterimol/B1: 2.04811  Sterimol/B2: 2.63193  Sterimol/B3: 4.93369
  Sterimol/B4: 9.3486  Sterimol/L: 19.3646 
 
 Surface and Volume Properties
  Accessible surface: 676.055  Positive charged surface: 443.125  Negative charged surface: 232.93  Volume: 367.125
  Hydrophobic surface: 548.64  Hydrophilic surface: 127.415
 
 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.