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PUBCHEM-ZINC04763321

 MMsINC code: MMs03167896
Type: Neutral
Formula: C21H24N2O6
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)CO)C
InChI:   InChI=1/C21H24N2O6/c1-15(20(26)28-13-16-8-4-2-5-9-16)22-19(25)18(12-24)23-21(27)29-14-17-10-6-3-7-11-17/h2-11,15,18,24H,12-14H2,1H3,(H,22,25)(H,23,27)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.431 g/mol  logS: -4.08114  SlogP: 2.0546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394663  Sterimol/B1: 2.49876  Sterimol/B2: 3.18281  Sterimol/B3: 5.766
  Sterimol/B4: 6.08611  Sterimol/L: 23.3279 
 
 Surface and Volume Properties
  Accessible surface: 734.998  Positive charged surface: 457.146  Negative charged surface: 277.853  Volume: 381.125
  Hydrophobic surface: 542.231  Hydrophilic surface: 192.767
 
 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.