MMsINC Database Search


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MMsINC code: MMs00137946

Type: Ionized
Formula: C₁₅H₁₀NO₄-

SMILES:

o1c(ccc1\C=C(/C#N)\C(=O)[O-])-c1ccc(OC)cc1

InChI:

InChI=1/C15H11NO4/c1-19-12-4-2-10(3-5-12)14-7-6-13(20-14)8-11(9-16)15(17)18/h2-8H,1H3,(H,17,18)/p-1/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0112 kcal/mol

Physical Properties
Molecular Weight: 268.248 g/mol	logS: -4.70464	SlogP: 1.61208	Reactive groups: 0

Topological Properties
Globularity: 0.0036726	Sterimol/B1: 2.38849	Sterimol/B2: 2.38855	Sterimol/B3: 4.16461
Sterimol/B4: 5.34914	Sterimol/L: 16.603

Surface and Volume Properties
Accessible surface: 490.912	Positive charged surface: 257.857	Negative charged surface: 233.055	Volume: 251.875
Hydrophobic surface: 335.463	Hydrophilic surface: 155.449

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00137945
ASINEX-ZINC00523293