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IBS-ZINC06624613

MMsINC code: MMs01958743

Type: Neutral
Formula: C22H16N2O4
SMILES:   O(C(C(OC)=O)C)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1
InChI:   InChI=1/C22H16N2O4/c1-12(22(26)27-2)28-13-7-8-18-17(11-13)15-9-10-23-19-14-5-3-4-6-16(14)21(25)24(18)20(15)19/h3-12H,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=103.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.38 g/mol  logS: -5.84798  SlogP: 3.7987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022104  Sterimol/B1: 2.19674  Sterimol/B2: 3.73546  Sterimol/B3: 5.01912
  Sterimol/B4: 6.98698  Sterimol/L: 19.7213 
 
 Surface and Volume Properties
  Accessible surface: 609.919  Positive charged surface: 368.998  Negative charged surface: 224.646  Volume: 341.25
  Hydrophobic surface: 496.259  Hydrophilic surface: 113.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.