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PUBCHEM-ZINC06096503

 MMsINC code: MMs03542601
Type: Neutral
Formula: C21H24N2O5
SMILES:   OC(=O)C(NC(Cc1ccccc1)C(=O)NCCC(O)=O)Cc1ccccc1
InChI:   InChI=1/C21H24N2O5/c24-19(25)11-12-22-20(26)17(13-15-7-3-1-4-8-15)23-18(21(27)28)14-16-9-5-2-6-10-16/h1-10,17-18,23H,11-14H2,(H,22,26)(H,24,25)(H,27,28)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -3.06239  SlogP: 1.47404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172449  Sterimol/B1: 2.64978  Sterimol/B2: 3.545  Sterimol/B3: 5.97102
  Sterimol/B4: 8.7247  Sterimol/L: 16.0687 
 
 Surface and Volume Properties
  Accessible surface: 616.476  Positive charged surface: 386.494  Negative charged surface: 229.982  Volume: 365.875
  Hydrophobic surface: 414.329  Hydrophilic surface: 202.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03542602
PUBCHEM-ZINC06096503