MMsINC Database Search


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MMsINC code: MMs00092867

Type: Neutral
Formula: C₁₃H₁₂INO

SMILES:

Ic1[nH+]c(CCc2ccccc2)c([O-])cc1

InChI:

InChI=1/C13H12INO/c14-13-9-8-12(16)11(15-13)7-6-10-4-2-1-3-5-10/h1-5,8-9,16H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6579 kcal/mol

Physical Properties
Molecular Weight: 325.149 g/mol	logS: -3.32095	SlogP: 3.03424	Reactive groups: 0

Topological Properties
Globularity: 0.0283922	Sterimol/B1: 2.60537	Sterimol/B2: 2.90333	Sterimol/B3: 4.66702
Sterimol/B4: 5.18408	Sterimol/L: 14.3492

Surface and Volume Properties
Accessible surface: 470.829	Positive charged surface: 198.347	Negative charged surface: 272.482	Volume: 237.5
Hydrophobic surface: 421.191	Hydrophilic surface: 49.638

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	Basic groups: 1
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.