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CHEMBRIDGE-ZINC01233043

 MMsINC code: MMs00692933
Type: Neutral
Formula: C24H17NO3
SMILES:   Oc1ccccc1N1C(=O)C2C(C3c4c(C2c2c3cccc2)cccc4)C1=O
InChI:   InChI=1/C24H17NO3/c26-18-12-6-5-11-17(18)25-23(27)21-19-13-7-1-2-8-14(13)20(22(21)24(25)28)16-10-4-3-9-15(16)19/h1-12,19-22,26H/t19-,20+,21-,22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.404 g/mol  logS: -4.8208  SlogP: 3.7888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141242  Sterimol/B1: 2.3382  Sterimol/B2: 3.21722  Sterimol/B3: 4.79723
  Sterimol/B4: 8.6759  Sterimol/L: 14.4977 
 
 Surface and Volume Properties
  Accessible surface: 591.057  Positive charged surface: 314.032  Negative charged surface: 277.025  Volume: 339.75
  Hydrophobic surface: 483.853  Hydrophilic surface: 107.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.