MMsINC Database Search


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MMsINC code: MMs01293225

Type: Neutral
Formula: C₁₀H₉IO₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8537 kcal/mol

Physical Properties
Molecular Weight: 320.082 g/mol	logS: -3.13986	SlogP: 1.8644	Reactive groups: 0

Topological Properties
Globularity: 0.0397416	Sterimol/B1: 2.39606	Sterimol/B2: 3.24098	Sterimol/B3: 3.42583
Sterimol/B4: 7.89925	Sterimol/L: 11.2763

Surface and Volume Properties
Accessible surface: 446.741	Positive charged surface: 260.617	Negative charged surface: 186.124	Volume: 212.375
Hydrophobic surface: 386.59	Hydrophilic surface: 60.151

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