MMsINC Database Search


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MMsINC code: MMs02257101

Type: Neutral
Formula: C₉H₇IO₄

SMILES:

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

InChI:

InChI=1/C9H7IO4/c1-5(11)14-8-3-2-6(10)4-7(8)9(12)13/h2-4H,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2048 kcal/mol

Physical Properties
Molecular Weight: 306.055 g/mol	logS: -2.69932	SlogP: 1.9147	Reactive groups: 0

Topological Properties
Globularity: 0.0456343	Sterimol/B1: 2.63964	Sterimol/B2: 3.09877	Sterimol/B3: 3.71578
Sterimol/B4: 5.75502	Sterimol/L: 12.7784

Surface and Volume Properties
Accessible surface: 406.741	Positive charged surface: 175.168	Negative charged surface: 231.573	Volume: 192.875
Hydrophobic surface: 289.976	Hydrophilic surface: 116.765

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02257102
NCID-ZINC01604684