MMsINC Database Search


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MMsINC code: MMs02303252

Type: Neutral
Formula: C₈H₇IO₂

SMILES:

Ic1cc(ccc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5972 kcal/mol

Physical Properties
Molecular Weight: 262.046 g/mol	logS: -2.75813	SlogP: 2.0778	Reactive groups: 0

Topological Properties
Globularity: 0.0130431	Sterimol/B1: 2.37474	Sterimol/B2: 2.37537	Sterimol/B3: 4.14942
Sterimol/B4: 5.22051	Sterimol/L: 11.0566

Surface and Volume Properties
Accessible surface: 370.762	Positive charged surface: 180.504	Negative charged surface: 190.257	Volume: 168.5
Hydrophobic surface: 330.358	Hydrophilic surface: 40.404

Pharmacophoric Properties
Hydrogen bond donors: 0	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.