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OAKWOOD-ZINC04299111

MMsINC code: MMs02552676

Type: Neutral
Formula: C₈H₅IO₃

SMILES:

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

InChI:

InChI=1/C8H5IO3/c9-6-2-1-5(4-10)7(3-6)8(11)12/h1-4H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0148 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 276.029 g/mol	logS: -2.35191	SlogP: 1.8019	Reactive groups: 1

Topological Properties
Globularity: 0.000786232	Sterimol/B1: 2.34305	Sterimol/B2: 2.37295	Sterimol/B3: 4.78282
Sterimol/B4: 5.24015	Sterimol/L: 10.1672

Surface and Volume Properties
Accessible surface: 357.104	Positive charged surface: 143.661	Negative charged surface: 213.443	Volume: 166.625
Hydrophobic surface: 211.719	Hydrophilic surface: 145.385

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02552677
OAKWOOD-ZINC04299111