MMsINC Database Search


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MMsINC code: MMs01230643

Type: Neutral
Formula: C₈H₈INO

SMILES:

Ic1ccc(cc1)C(=O)NC

InChI:

InChI=1/C8H8INO/c1-10-8(11)6-2-4-7(9)5-3-6/h2-5H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7413 kcal/mol

Physical Properties
Molecular Weight: 261.062 g/mol	logS: -2.52253	SlogP: 1.6508	Reactive groups: 0

Topological Properties
Globularity: 0.0119425	Sterimol/B1: 2.37458	Sterimol/B2: 2.37553	Sterimol/B3: 3.70551
Sterimol/B4: 3.95482	Sterimol/L: 12.95

Surface and Volume Properties
Accessible surface: 372.312	Positive charged surface: 181.877	Negative charged surface: 190.435	Volume: 171.875
Hydrophobic surface: 324.155	Hydrophilic surface: 48.157

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.