MMsINC Database Search


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MMsINC code: MMs02546654

Type: Neutral
Formula: C₁₁H₁₁IO₃

SMILES:

Ic1cc(ccc1)C(=O)CC(OCC)=O

InChI:

InChI=1/C11H11IO3/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6843 kcal/mol

Physical Properties
Molecular Weight: 318.11 g/mol	logS: -3.29861	SlogP: 2.4271	Reactive groups: 1

Topological Properties
Globularity: 0.0133534	Sterimol/B1: 2.37572	Sterimol/B2: 2.37596	Sterimol/B3: 4.49271
Sterimol/B4: 5.12712	Sterimol/L: 15.0052

Surface and Volume Properties
Accessible surface: 467.655	Positive charged surface: 233.271	Negative charged surface: 234.384	Volume: 222.25
Hydrophobic surface: 374.361	Hydrophilic surface: 93.294

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.