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CHEMBRIDGE-ZINC01207475

 MMsINC code: MMs00687909
Type: Neutral
Formula: C27H20N2O6
SMILES:   o1c(ccc1C(=O)Nc1cc(O)c(cc1)-c1oc2c(n1)cccc2)-c1ccc(cc1)C(OCC
)=O
InChI:   InChI=1/C27H20N2O6/c1-2-33-27(32)17-9-7-16(8-10-17)22-13-14-24(34-22)25(31)28-18-11-12-19(21(30)15-18)26-29-20-5-3-4-6-23(20)35-26/h3-15,30H,2H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.465 g/mol  logS: -9.16428  SlogP: 5.8894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00447642  Sterimol/B1: 2.57032  Sterimol/B2: 2.70435  Sterimol/B3: 3.73386
  Sterimol/B4: 6.20534  Sterimol/L: 27.6301 
 
 Surface and Volume Properties
  Accessible surface: 793.392  Positive charged surface: 475.77  Negative charged surface: 317.622  Volume: 426.75
  Hydrophobic surface: 609.825  Hydrophilic surface: 183.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.