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PUBCHEM-ZINC05511745

MMsINC code: MMs03292366

Type: Neutral
Formula: C₇H₅IO₃

SMILES:

Ic1ccc(O)cc1C(O)=O

InChI:

InChI=1/C7H5IO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.83 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 264.018 g/mol	logS: -1.98385	SlogP: 1.695	Reactive groups: 0

Topological Properties
Globularity: 0.00817124	Sterimol/B1: 2.14386	Sterimol/B2: 2.59841	Sterimol/B3: 4.13014
Sterimol/B4: 4.88007	Sterimol/L: 9.51826

Surface and Volume Properties
Accessible surface: 340.276	Positive charged surface: 150.853	Negative charged surface: 189.423	Volume: 153.875
Hydrophobic surface: 208.767	Hydrophilic surface: 131.509

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03292367
PUBCHEM-ZINC05511745