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MAYBRIDGE-ZINC00134028

MMsINC code: MMs02137927

Type: Neutral
Formula: C₈H₇IO₂

SMILES:

Ic1ccc(cc1C(O)=O)C

InChI:

InChI=1/C8H7IO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7913 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 262.046 g/mol	logS: -2.81972	SlogP: 2.29782	Reactive groups: 0

Topological Properties
Globularity: 0.0184072	Sterimol/B1: 2.35959	Sterimol/B2: 2.51216	Sterimol/B3: 2.64658
Sterimol/B4: 6.05726	Sterimol/L: 9.9972

Surface and Volume Properties
Accessible surface: 353.732	Positive charged surface: 159.515	Negative charged surface: 194.217	Volume: 165.5
Hydrophobic surface: 274.503	Hydrophilic surface: 79.229

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02137928
MAYBRIDGE-ZINC00134028