MMsINC Database Search


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MMsINC code: MMs02898815

Type: Neutral
Formula: C₈H₇IO₃

SMILES:

Ic1ccc(OC)c(O)c1C=O

InChI:

InChI=1/C8H7IO3/c1-12-7-3-2-6(9)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)=66.4094 kcal/mol

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

Topological Properties
Globularity: 0.0206715	Sterimol/B1: 2.33721	Sterimol/B2: 2.47909	Sterimol/B3: 3.77282
Sterimol/B4: 5.01825	Sterimol/L: 11.1828

Surface and Volume Properties
Accessible surface: 370.35	Positive charged surface: 212.477	Negative charged surface: 157.873	Volume: 172.5
Hydrophobic surface: 272.779	Hydrophilic surface: 97.571

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.