MMsINC Database Search


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MMsINC code: MMs00775474

Type: Ionized
Formula: C₁₃H₁₇INO₂+

SMILES:

Ic1ccccc1C(OC1CC[NH+](CC1)C)=O

InChI:

InChI=1/C13H16INO2/c1-15-8-6-10(7-9-15)17-13(16)11-4-2-3-5-12(11)14/h2-5,10H,6-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8098 kcal/mol

Physical Properties
Molecular Weight: 346.188 g/mol	logS: -3.18401	SlogP: 1.1251	Reactive groups: 0

Topological Properties
Globularity: 0.0763723	Sterimol/B1: 3.1861	Sterimol/B2: 3.67655	Sterimol/B3: 3.99138
Sterimol/B4: 5.65503	Sterimol/L: 14.8829

Surface and Volume Properties
Accessible surface: 497.905	Positive charged surface: 310.701	Negative charged surface: 187.204	Volume: 261.125
Hydrophobic surface: 427.262	Hydrophilic surface: 70.643

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	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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Parent related molecule:

MMs00775473
CHEMBRIDGE-ZINC04664845