MMsINC Database Search


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MMsINC code: MMs03808275

Type: Neutral
Formula: C₁₅H₉IO₂

SMILES:

Ic1c2OC(=CC(=O)c2ccc1)c1ccccc1

InChI:

InChI=1/C15H9IO2/c16-12-8-4-7-11-13(17)9-14(18-15(11)12)10-5-2-1-3-6-10/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0996 kcal/mol

Physical Properties
Molecular Weight: 348.139 g/mol	logS: -5.54001	SlogP: 3.9074	Reactive groups: 1

Topological Properties
Globularity: 1.00177e-06	Sterimol/B1: 2.35725	Sterimol/B2: 2.35875	Sterimol/B3: 5.31553
Sterimol/B4: 5.41886	Sterimol/L: 14.2151

Surface and Volume Properties
Accessible surface: 463.127	Positive charged surface: 188.061	Negative charged surface: 275.066	Volume: 246.25
Hydrophobic surface: 420.924	Hydrophilic surface: 42.203

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.