MMsINC Database Search


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MMsINC code: MMs00621606

Type: Neutral
Formula: C₉H₉IO₃

SMILES:

Ic1cc(C=O)c(OC)c(OC)c1

InChI:

InChI=1/C9H9IO3/c1-12-8-4-7(10)3-6(5-11)9(8)13-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2849 kcal/mol

Physical Properties
Molecular Weight: 292.072 g/mol	logS: -2.48327	SlogP: 2.1209	Reactive groups: 1

Topological Properties
Globularity: 0.0566189	Sterimol/B1: 2.28865	Sterimol/B2: 3.21516	Sterimol/B3: 3.9651
Sterimol/B4: 7.3538	Sterimol/L: 10.5159

Surface and Volume Properties
Accessible surface: 405.465	Positive charged surface: 237.382	Negative charged surface: 168.083	Volume: 193.875
Hydrophobic surface: 332.847	Hydrophilic surface: 72.618

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.