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NCID-ZINC05832428

 MMsINC code: MMs02503910
Type: Neutral
Formula: C23H22N2O7
SMILES:   O(Cc1ccccc1)c1cc(ccc1)\C=C/1\C(=O)N(COCCOC(=O)C)C(=O)NC\1=O
InChI:   InChI=1/C23H22N2O7/c1-16(26)31-11-10-30-15-25-22(28)20(21(27)24-23(25)29)13-18-8-5-9-19(12-18)32-14-17-6-3-2-4-7-17/h2-9,12-13H,10-11,14-15H2,1H3,(H,24,27,29)/b20-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.436 g/mol  logS: -4.78706  SlogP: 2.531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128539  Sterimol/B1: 4.23373  Sterimol/B2: 4.35577  Sterimol/B3: 5.75495
  Sterimol/B4: 7.45524  Sterimol/L: 19.6129 
 
 Surface and Volume Properties
  Accessible surface: 745.409  Positive charged surface: 455.201  Negative charged surface: 290.208  Volume: 397.25
  Hydrophobic surface: 555.043  Hydrophilic surface: 190.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.