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PUBCHEM-ZINC03637865

 MMsINC code: MMs03030251
Type: Neutral
Formula: C21H22N2O6
SMILES:   O(C(=O)c1ccc(NC(=O)C(NC(=O)c2ccccc2)CCC(O)=O)cc1)CC
InChI:   InChI=1/C21H22N2O6/c1-2-29-21(28)15-8-10-16(11-9-15)22-20(27)17(12-13-18(24)25)23-19(26)14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3,(H,22,27)(H,23,26)(H,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.415 g/mol  logS: -4.31591  SlogP: 2.4652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252579  Sterimol/B1: 2.8198  Sterimol/B2: 3.85045  Sterimol/B3: 5.41992
  Sterimol/B4: 6.68254  Sterimol/L: 21.3906 
 
 Surface and Volume Properties
  Accessible surface: 695.04  Positive charged surface: 418.538  Negative charged surface: 276.502  Volume: 369.375
  Hydrophobic surface: 477.395  Hydrophilic surface: 217.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03030252
PUBCHEM-ZINC03637865