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CHEMSTAR-ZINC04109213

MMsINC code: MMs01103643

Type: Tautomer
Formula: C21H17NO5
SMILES:   O1c2c(c3OC(=O)C=Cc3cc2)\C(=C\Nc2ccccc2O)\C(=O)C1(C)C
InChI:   InChI=1/C21H17NO5/c1-21(2)20(25)13(11-22-14-5-3-4-6-15(14)23)18-16(27-21)9-7-12-8-10-17(24)26-19(12)18/h3-11,22-23H,1-2H3/b13-11+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=169.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.369 g/mol  logS: -5.44056  SlogP: 3.5175  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0863636  Sterimol/B1: 2.04583  Sterimol/B2: 3.73598  Sterimol/B3: 5.21955
  Sterimol/B4: 7.47347  Sterimol/L: 14.6966 
 
 Surface and Volume Properties
  Accessible surface: 561.226  Positive charged surface: 322.999  Negative charged surface: 238.227  Volume: 327.625
  Hydrophobic surface: 422.14  Hydrophilic surface: 139.086
 
 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: 0  Oprea's lead like rule: 1

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MMs01103642
CHEMSTAR-ZINC04109213