MMsINC Database Search


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MMsINC code: MMs02949433

Type: Neutral
Formula: C₉H₈INO₃

SMILES:

Ic1cc(cc(NC(=O)C)c1)C(O)=O

InChI:

InChI=1/C9H8INO3/c1-5(12)11-8-3-6(9(13)14)2-7(10)4-8/h2-4H,1H3,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4779 kcal/mol

Physical Properties
Molecular Weight: 305.071 g/mol	logS: -2.55525	SlogP: 1.9478	Reactive groups: 0

Topological Properties
Globularity: 0.0206221	Sterimol/B1: 2.52687	Sterimol/B2: 2.55563	Sterimol/B3: 3.86168
Sterimol/B4: 6.82584	Sterimol/L: 11.6852

Surface and Volume Properties
Accessible surface: 418.049	Positive charged surface: 186.836	Negative charged surface: 231.213	Volume: 195.75
Hydrophobic surface: 270.101	Hydrophilic surface: 147.948

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02949434
PUBCHEM-ZINC02872935