MMsINC Database Search


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MMsINC code: MMs03937283

Type: Neutral
Formula: C₈H₇IO₃

SMILES:

[I+]([O-])c1ccc(cc1C(O)=O)C

InChI:

InChI=1/C8H7IO3/c1-5-2-3-7(9-12)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)=47.7745 kcal/mol

Physical Properties
Molecular Weight: 278.045 g/mol	logS: -2.67024	SlogP: -2.77288	Reactive groups: 0

Topological Properties
Globularity: 0.0408416	Sterimol/B1: 2.97067	Sterimol/B2: 2.97131	Sterimol/B3: 3.85182
Sterimol/B4: 5.0071	Sterimol/L: 10.5472

Surface and Volume Properties
Accessible surface: 370.373	Positive charged surface: 219.036	Negative charged surface: 151.337	Volume: 172.375
Hydrophobic surface: 186.985	Hydrophilic surface: 183.388

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

MMs03937284
SPECS-ZINC04114513