MMsINC Database Search


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MMsINC code: MMs00183898

Type: Neutral
Formula: C₁₅H₁₁IO₂

SMILES:

Ic1ccc(OC(=O)\C=C\c2ccccc2)cc1

InChI:

InChI=1/C15H11IO2/c16-13-7-9-14(10-8-13)18-15(17)11-6-12-4-2-1-3-5-12/h1-11H/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8158 kcal/mol

Physical Properties
Molecular Weight: 350.155 g/mol	logS: -4.99628	SlogP: 3.91	Reactive groups: 0

Topological Properties
Globularity: 0.0383277	Sterimol/B1: 3.34098	Sterimol/B2: 3.35654	Sterimol/B3: 3.36962
Sterimol/B4: 4.0146	Sterimol/L: 18.2788

Surface and Volume Properties
Accessible surface: 518.622	Positive charged surface: 210.634	Negative charged surface: 307.989	Volume: 258.875
Hydrophobic surface: 480.536	Hydrophilic surface: 38.086

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.