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MMsINC code: MMs00779842

Type: Ionized
Formula: C₁₉H₁₅N₂O₄-

SMILES:

O(CC(=O)[O-])c1ccc(cc1)\C=C(\C(=O)Nc1cc(ccc1)C)/C#N

InChI:

InChI=1/C19H16N2O4/c1-13-3-2-4-16(9-13)21-19(24)15(11-20)10-14-5-7-17(8-6-14)25-12-18(22)23/h2-10H,12H2,1H3,(H,21,24)(H,22,23)/p-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9631 kcal/mol

Physical Properties
Molecular Weight: 335.339 g/mol	logS: -5.02824	SlogP: 1.6694	Reactive groups: 0

Topological Properties
Globularity: 0.140252	Sterimol/B1: 2.21462	Sterimol/B2: 2.51401	Sterimol/B3: 5.16547
Sterimol/B4: 11.2743	Sterimol/L: 14.2196

Surface and Volume Properties
Accessible surface: 599.516	Positive charged surface: 308.884	Negative charged surface: 290.632	Volume: 320
Hydrophobic surface: 386.282	Hydrophilic surface: 213.234

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

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Parent related molecule:

MMs00779841
CHEMBRIDGE-ZINC04723657