MMsINC Database Search


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MMsINC code: MMs02805411

Type: Neutral
Formula: C₁₀H₈INO₂

SMILES:

Ic1c2c([nH]cc2C(OC)=O)ccc1

InChI:

InChI=1/C10H8INO2/c1-14-10(13)6-5-12-8-4-2-3-7(11)9(6)8/h2-5,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3311 kcal/mol

Physical Properties
Molecular Weight: 301.083 g/mol	logS: -3.04803	SlogP: 2.5591	Reactive groups: 0

Topological Properties
Globularity: 0.0202403	Sterimol/B1: 2.14128	Sterimol/B2: 3.09606	Sterimol/B3: 4.63243
Sterimol/B4: 5.00048	Sterimol/L: 12.3733

Surface and Volume Properties
Accessible surface: 403.849	Positive charged surface: 208.003	Negative charged surface: 189.915	Volume: 197.5
Hydrophobic surface: 327.701	Hydrophilic surface: 76.148

Pharmacophoric Properties
Hydrogen bond donors: 1	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.