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MMsINC code: MMs01889407

Type: Neutral
Formula: C₂₂H₁₆N₂O₅

SMILES:

o1c(ccc1\C=C(/C(=O)Nc1ccc(OC)cc1)\C#N)-c1cc(ccc1)C(O)=O

InChI:

InChI=1/C22H16N2O5/c1-28-18-7-5-17(6-8-18)24-21(25)16(13-23)12-19-9-10-20(29-19)14-3-2-4-15(11-14)22(26)27/h2-12H,1H3,(H,24,25)(H,26,27)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.702 kcal/mol

Physical Properties
Molecular Weight: 388.379 g/mol	logS: -6.41418	SlogP: 4.19908	Reactive groups: 0

Topological Properties
Globularity: 0.00946415	Sterimol/B1: 2.52463	Sterimol/B2: 3.55393	Sterimol/B3: 5.64412
Sterimol/B4: 6.03626	Sterimol/L: 21.0299

Surface and Volume Properties
Accessible surface: 656.758	Positive charged surface: 380.351	Negative charged surface: 276.406	Volume: 357.5
Hydrophobic surface: 466.706	Hydrophilic surface: 190.052

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules

MMs01889408
IBS-ZINC04723666