MMsINC Database Search


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MMsINC code: MMs02516061

Type: Neutral
Formula: C₁₀H₉IO

SMILES:

I\C=C(\C(=O)C)/c1ccccc1

InChI:

InChI=1/C10H9IO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-7H,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7071 kcal/mol

Physical Properties
Molecular Weight: 272.085 g/mol	logS: -3.78758	SlogP: 3.1604	Reactive groups: 1

Topological Properties
Globularity: 0.176781	Sterimol/B1: 2.11229	Sterimol/B2: 2.36372	Sterimol/B3: 3.85959
Sterimol/B4: 6.27744	Sterimol/L: 11.5851

Surface and Volume Properties
Accessible surface: 383.925	Positive charged surface: 166.877	Negative charged surface: 217.048	Volume: 189.25
Hydrophobic surface: 360.236	Hydrophilic surface: 23.689

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.