MMsINC Database Search


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MMsINC code: MMs00716437

Type: Neutral
Formula: C₁₀H₉IO₂

SMILES:

Ic1cc(ccc1OCC=C)C=O

InChI:

InChI=1/C10H9IO2/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h2-4,6-7H,1,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8868 kcal/mol

Physical Properties
Molecular Weight: 288.084 g/mol	logS: -2.92912	SlogP: 2.6685	Reactive groups: 1

Topological Properties
Globularity: 0.0212426	Sterimol/B1: 2.10645	Sterimol/B2: 3.07494	Sterimol/B3: 3.44182
Sterimol/B4: 6.11768	Sterimol/L: 13.781

Surface and Volume Properties
Accessible surface: 417.525	Positive charged surface: 193.772	Negative charged surface: 223.753	Volume: 196.75
Hydrophobic surface: 294.834	Hydrophilic surface: 122.691

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.