MMsINC Database Search


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MMsINC code: MMs00164260

Type: Neutral
Formula: C₁₃H₈INO₄

SMILES:

Ic1ccc(OC(=O)c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C13H8INO4/c14-10-4-6-12(7-5-10)19-13(16)9-2-1-3-11(8-9)15(17)18/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2331 kcal/mol

Physical Properties
Molecular Weight: 369.114 g/mol	logS: -5.28069	SlogP: 3.4186	Reactive groups: 0

Topological Properties
Globularity: 0.0577665	Sterimol/B1: 2.4874	Sterimol/B2: 3.05607	Sterimol/B3: 3.87131
Sterimol/B4: 6.23935	Sterimol/L: 16.9963

Surface and Volume Properties
Accessible surface: 496.452	Positive charged surface: 170.218	Negative charged surface: 326.234	Volume: 248.75
Hydrophobic surface: 384.62	Hydrophilic surface: 111.832

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.