MMsINC Database Search


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MMsINC code: MMs02898814

Type: Neutral
Formula: C₁₀H₉IO₄

SMILES:

Ic1ccc(OC)c(OC(=O)C)c1C=O

InChI:

InChI=1/C10H9IO4/c1-6(13)15-10-7(5-12)8(11)3-4-9(10)14-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5056 kcal/mol

Physical Properties
Molecular Weight: 320.082 g/mol	logS: -2.78641	SlogP: 2.0376	Reactive groups: 1

Topological Properties
Globularity: 0.0575629	Sterimol/B1: 2.58229	Sterimol/B2: 3.13004	Sterimol/B3: 3.91418
Sterimol/B4: 7.93093	Sterimol/L: 10.3378

Surface and Volume Properties
Accessible surface: 424.058	Positive charged surface: 228.581	Negative charged surface: 195.477	Volume: 208.5
Hydrophobic surface: 340.775	Hydrophilic surface: 83.283

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.