MMsINC Database Search


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MMsINC code: MMs02551423

Type: Neutral
Formula: C₈H₇IO₂

SMILES:

Ic1cc(cc(C=O)c1O)C

InChI:

InChI=1/C8H7IO2/c1-5-2-6(4-10)8(11)7(9)3-5/h2-4,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2853 kcal/mol

Physical Properties
Molecular Weight: 262.046 g/mol	logS: -2.49448	SlogP: 2.11772	Reactive groups: 1

Topological Properties
Globularity: 0.0271384	Sterimol/B1: 2.13408	Sterimol/B2: 2.58192	Sterimol/B3: 3.85937
Sterimol/B4: 6.43102	Sterimol/L: 9.75602

Surface and Volume Properties
Accessible surface: 357.856	Positive charged surface: 169.389	Negative charged surface: 188.467	Volume: 166.25
Hydrophobic surface: 268.214	Hydrophilic surface: 89.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.