MMsINC Database Search


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MMsINC code: MMs03808218

Type: Neutral
Formula: C₁₅H₉IO₂

SMILES:

IC1=C(Oc2c(cccc2)C1=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8224 kcal/mol

Physical Properties
Molecular Weight: 348.139 g/mol	logS: -6.42231	SlogP: 4.1744	Reactive groups: 1

Topological Properties
Globularity: 0.0479328	Sterimol/B1: 2.93386	Sterimol/B2: 3.23106	Sterimol/B3: 3.55935
Sterimol/B4: 5.91092	Sterimol/L: 14.2174

Surface and Volume Properties
Accessible surface: 460.694	Positive charged surface: 210.931	Negative charged surface: 249.763	Volume: 245.375
Hydrophobic surface: 424.607	Hydrophilic surface: 36.087

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.