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NCID-ZINC01701207

MMsINC code: MMs02330780

Type: Neutral
Formula: C₇H₅IO₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5942 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: 0.00817314	Sterimol/B1: 2.31209	Sterimol/B2: 2.40391	Sterimol/B3: 2.44586
Sterimol/B4: 5.47763	Sterimol/L: 11.6992

Surface and Volume Properties
Accessible surface: 346.021	Positive charged surface: 142.752	Negative charged surface: 203.27	Volume: 155.625
Hydrophobic surface: 213.301	Hydrophilic surface: 132.72

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

MMs02330781
NCID-ZINC01701207