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PUBCHEM-ZINC06458224

 MMsINC code: MMs03744601
Type: Neutral
Formula: C21H20N2O7
SMILES:   o1c2c(cc1C(=O)NC(C(=O)NCc1cc3OCOc3cc1)CO)cccc2OC
InChI:   InChI=1/C21H20N2O7/c1-27-16-4-2-3-13-8-18(30-19(13)16)21(26)23-14(10-24)20(25)22-9-12-5-6-15-17(7-12)29-11-28-15/h2-8,14,24H,9-11H2,1H3,(H,22,25)(H,23,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.398 g/mol  logS: -4.87267  SlogP: 1.8436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438825  Sterimol/B1: 2.47304  Sterimol/B2: 3.79069  Sterimol/B3: 4.87308
  Sterimol/B4: 7.9146  Sterimol/L: 21.6613 
 
 Surface and Volume Properties
  Accessible surface: 705  Positive charged surface: 477.109  Negative charged surface: 222.069  Volume: 365.375
  Hydrophobic surface: 503.638  Hydrophilic surface: 201.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.