MMsINC Database Search


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MMsINC code: MMs02107238

Type: Neutral
Formula: C₁₀H₈INO₂

SMILES:

Ic1c2c([nH]c1C(OC)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7176 kcal/mol

Physical Properties
Molecular Weight: 301.083 g/mol	logS: -3.20095	SlogP: 2.5591	Reactive groups: 0

Topological Properties
Globularity: 0.00743883	Sterimol/B1: 2.37465	Sterimol/B2: 2.37546	Sterimol/B3: 3.64339
Sterimol/B4: 6.11994	Sterimol/L: 12.7514

Surface and Volume Properties
Accessible surface: 410.345	Positive charged surface: 210.013	Negative charged surface: 194.795	Volume: 199
Hydrophobic surface: 350.174	Hydrophilic surface: 60.171

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.