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PUBCHEM-ZINC06547762

 MMsINC code: MMs03790946
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.499 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: 0.0480061  Sterimol/B1: 2.54345  Sterimol/B2: 3.63131  Sterimol/B3: 4.44685
  Sterimol/B4: 13.4166  Sterimol/L: 19.7788 
 
 Surface and Volume Properties
  Accessible surface: 798.277  Positive charged surface: 507.69  Negative charged surface: 290.587  Volume: 424.375
  Hydrophobic surface: 594.058  Hydrophilic surface: 204.219
 
 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.