MMsINC Database Search


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MMsINC code: MMs01889408

Type: Ionized
Formula: C₂₂H₁₅N₂O₅-

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)/p-1/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2828 kcal/mol

Physical Properties
Molecular Weight: 387.371 g/mol	logS: -6.67463	SlogP: 2.86438	Reactive groups: 0

Topological Properties
Globularity: 0.00830265	Sterimol/B1: 3.1238	Sterimol/B2: 3.24086	Sterimol/B3: 5.8291
Sterimol/B4: 5.95574	Sterimol/L: 21.1206

Surface and Volume Properties
Accessible surface: 665.951	Positive charged surface: 351.265	Negative charged surface: 314.686	Volume: 360
Hydrophobic surface: 478.477	Hydrophilic surface: 187.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01889407
IBS-ZINC04723666