MMsINC Database Search


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MMsINC code: MMs00023845

Type: Neutral
Formula: C₈H₇IO₃

SMILES:

Ic1cc(C=O)c(O)c(OC)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1036 kcal/mol

Physical Properties
Molecular Weight: 278.045 g/mol	logS: -2.07094	SlogP: 1.8179	Reactive groups: 1

Topological Properties
Globularity: 0.0217709	Sterimol/B1: 2.34155	Sterimol/B2: 2.56143	Sterimol/B3: 3.54041
Sterimol/B4: 6.78421	Sterimol/L: 11.1172

Surface and Volume Properties
Accessible surface: 373.769	Positive charged surface: 196.397	Negative charged surface: 177.373	Volume: 173.125
Hydrophobic surface: 263.773	Hydrophilic surface: 109.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.