MMsINC Database Search


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MMsINC code: MMs02240709

Type: Neutral
Formula: C₁₀H₁₁IO₃

SMILES:

ICC(OCCOc1ccccc1)=O

InChI:

InChI=1/C10H11IO3/c11-8-10(12)14-7-6-13-9-4-2-1-3-5-9/h1-5H,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5286 kcal/mol

Physical Properties
Molecular Weight: 306.099 g/mol	logS: -3.6517	SlogP: 2.0436	Reactive groups: 1

Topological Properties
Globularity: 0.0501726	Sterimol/B1: 2.9698	Sterimol/B2: 3.44826	Sterimol/B3: 3.47342
Sterimol/B4: 4.01115	Sterimol/L: 15.844

Surface and Volume Properties
Accessible surface: 464.772	Positive charged surface: 241.738	Negative charged surface: 223.034	Volume: 211.25
Hydrophobic surface: 421.184	Hydrophilic surface: 43.588

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.