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PUBCHEM-ZINC06458227

 MMsINC code: MMs03744604
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8648 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: 0.0397586  Sterimol/B1: 2.46512  Sterimol/B2: 4.37831  Sterimol/B3: 4.46092
  Sterimol/B4: 7.97954  Sterimol/L: 21.7679 
 
 Surface and Volume Properties
  Accessible surface: 702.412  Positive charged surface: 476.218  Negative charged surface: 220.371  Volume: 368
  Hydrophobic surface: 503.865  Hydrophilic surface: 198.547
 
 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.