MMsINC Database Search


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MMsINC code: MMs00618143

Type: Tautomer
Formula: C₁₀H₁₀INO₂

SMILES:

Ic1cc(NC(=O)CC(=O)C)ccc1

InChI:

InChI=1/C10H10INO2/c1-7(13)5-10(14)12-9-4-2-3-8(11)6-9/h2-4,6H,5H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2362 kcal/mol

Physical Properties
Molecular Weight: 303.099 g/mol	logS: -2.79912	SlogP: 2.2088	Reactive groups: 1

Topological Properties
Globularity: 0.0259741	Sterimol/B1: 2.88675	Sterimol/B2: 2.99004	Sterimol/B3: 3.91864
Sterimol/B4: 4.55358	Sterimol/L: 14.4625

Surface and Volume Properties
Accessible surface: 442.052	Positive charged surface: 210.9	Negative charged surface: 231.152	Volume: 206.625
Hydrophobic surface: 363.768	Hydrophilic surface: 78.284

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

search links for this molecule:

Parent related molecule:

MMs00618140
CHEMBRIDGE-ZINC00449279