MMsINC Database Search


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MMsINC code: MMs00779854

Type: Ionized
Formula: C₁₈H₁₃N₂O₃-

SMILES:

O=C([O-])c1ccc(cc1)\C=C(\C(=O)NCc1ccccc1)/C#N

InChI:

InChI=1/C18H14N2O3/c19-11-16(10-13-6-8-15(9-7-13)18(22)23)17(21)20-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,20,21)(H,22,23)/p-1/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0738 kcal/mol

Physical Properties
Molecular Weight: 305.313 g/mol	logS: -4.42154	SlogP: 1.53988	Reactive groups: 0

Topological Properties
Globularity: 0.121597	Sterimol/B1: 3.34797	Sterimol/B2: 3.41039	Sterimol/B3: 4.30528
Sterimol/B4: 7.72917	Sterimol/L: 15.3303

Surface and Volume Properties
Accessible surface: 554.06	Positive charged surface: 272.165	Negative charged surface: 281.895	Volume: 293.5
Hydrophobic surface: 356.529	Hydrophilic surface: 197.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00779853
CHEMBRIDGE-ZINC04723683