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PUBCHEM-ZINC06547584

 MMsINC code: MMs03790776
Type: Neutral
Formula: C23H27N3O7
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])CC(NC(=O)CCC(=O)Nc1ccc(cc1)C)C(OCC
)=O
InChI:   InChI=1/C23H27N3O7/c1-4-33-23(29)18(13-16-7-10-20(32-3)19(14-16)26(30)31)25-22(28)12-11-21(27)24-17-8-5-15(2)6-9-17/h5-10,14,18H,4,11-13H2,1-3H3,(H,24,27)(H,25,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.483 g/mol  logS: -5.40266  SlogP: 2.92109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616832  Sterimol/B1: 2.5475  Sterimol/B2: 3.72161  Sterimol/B3: 5.13552
  Sterimol/B4: 13.1156  Sterimol/L: 20.0303 
 
 Surface and Volume Properties
  Accessible surface: 800.206  Positive charged surface: 501.806  Negative charged surface: 298.4  Volume: 424.875
  Hydrophobic surface: 595.514  Hydrophilic surface: 204.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.