MMsINC Database Search


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MMsINC code: MMs00715949

Type: Neutral
Formula: C₁₂H₁₃IO₃

SMILES:

Ic1cc(cc(OCC)c1OCC=C)C=O

InChI:

InChI=1/C12H13IO3/c1-3-5-16-12-10(13)6-9(8-14)7-11(12)15-4-2/h3,6-8H,1,4-5H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2347 kcal/mol

Physical Properties
Molecular Weight: 332.137 g/mol	logS: -3.30671	SlogP: 3.0672	Reactive groups: 1

Topological Properties
Globularity: 0.0497602	Sterimol/B1: 2.41425	Sterimol/B2: 2.89633	Sterimol/B3: 2.9516
Sterimol/B4: 10.1547	Sterimol/L: 13.5959

Surface and Volume Properties
Accessible surface: 483.376	Positive charged surface: 261.455	Negative charged surface: 221.921	Volume: 240.375
Hydrophobic surface: 332.743	Hydrophilic surface: 150.633

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.