MMsINC Database Search


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MMsINC code: MMs03808809

Type: Neutral
Formula: C₁₅H₉IO₂

SMILES:

Ic1cc(ccc1)C=1Oc2c(cccc2)C(=O)C=1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5606 kcal/mol

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

Topological Properties
Globularity: 4.50717e-07	Sterimol/B1: 2.35735	Sterimol/B2: 2.35865	Sterimol/B3: 5.00666
Sterimol/B4: 5.52886	Sterimol/L: 14.2304

Surface and Volume Properties
Accessible surface: 476.51	Positive charged surface: 189.559	Negative charged surface: 286.95	Volume: 248.375
Hydrophobic surface: 434.695	Hydrophilic surface: 41.815

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.