MMsINC Database Search


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MMsINC code: MMs00004772

Type: Neutral
Formula: C₈H₇IO₃

SMILES:

Ic1cc(C(OC)=O)c(O)cc1

InChI:

InChI=1/C8H7IO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3073 kcal/mol

Physical Properties
Molecular Weight: 278.045 g/mol	logS: -2.39618	SlogP: 1.7834	Reactive groups: 0

Topological Properties
Globularity: 0.0177644	Sterimol/B1: 2.40652	Sterimol/B2: 2.51002	Sterimol/B3: 4.63694
Sterimol/B4: 5.31417	Sterimol/L: 11.0701

Surface and Volume Properties
Accessible surface: 380.194	Positive charged surface: 196.394	Negative charged surface: 183.801	Volume: 175.125
Hydrophobic surface: 303.535	Hydrophilic surface: 76.659

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.