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PUBCHEM-ZINC05717599

 MMsINC code: MMs03357266
Type: Neutral
Formula: C22H25NO6
SMILES:   O(C)c1ccc(cc1)C(NC(OCC)=O)C(C(=O)c1ccccc1)C(OCC)=O
InChI:   InChI=1/C22H25NO6/c1-4-28-21(25)18(20(24)16-9-7-6-8-10-16)19(23-22(26)29-5-2)15-11-13-17(27-3)14-12-15/h6-14,18-19H,4-5H2,1-3H3,(H,23,26)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.443 g/mol  logS: -4.57653  SlogP: 3.6401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122639  Sterimol/B1: 2.89908  Sterimol/B2: 3.43042  Sterimol/B3: 5.22712
  Sterimol/B4: 11.1448  Sterimol/L: 14.5602 
 
 Surface and Volume Properties
  Accessible surface: 704.704  Positive charged surface: 484.609  Negative charged surface: 220.094  Volume: 385.125
  Hydrophobic surface: 571.642  Hydrophilic surface: 133.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.