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PUBCHEM-ZINC04763935

 MMsINC code: MMs03168032
Type: Neutral
Formula: C21H24N2O6
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(OC)=O)CO
InChI:   InChI=1/C21H24N2O6/c1-28-20(26)18(13-24)22-19(25)17(12-15-8-4-2-5-9-15)23-21(27)29-14-16-10-6-3-7-11-16/h2-11,17-18,24H,12-14H2,1H3,(H,22,25)(H,23,27)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.431 g/mol  logS: -3.8154  SlogP: 1.44057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693726  Sterimol/B1: 2.53498  Sterimol/B2: 4.04334  Sterimol/B3: 5.59677
  Sterimol/B4: 7.70916  Sterimol/L: 19.8181 
 
 Surface and Volume Properties
  Accessible surface: 688.438  Positive charged surface: 455.703  Negative charged surface: 232.735  Volume: 379.125
  Hydrophobic surface: 531.455  Hydrophilic surface: 156.983
 
 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.