MMsINC Database Search


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MMsINC code: MMs00618190

Type: Neutral
Formula: C₁₂H₁₁IO₃

SMILES:

Ic1c2OC(=O)C=C(c2ccc1OCC)C

InChI:

InChI=1/C12H11IO3/c1-3-15-9-5-4-8-7(2)6-10(14)16-12(8)11(9)13/h4-6H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4789 kcal/mol

Physical Properties
Molecular Weight: 330.121 g/mol	logS: -4.47051	SlogP: 3.0122	Reactive groups: 0

Topological Properties
Globularity: 0.0167163	Sterimol/B1: 2.37562	Sterimol/B2: 2.51491	Sterimol/B3: 3.95739
Sterimol/B4: 5.78183	Sterimol/L: 13.3685

Surface and Volume Properties
Accessible surface: 455.108	Positive charged surface: 232.014	Negative charged surface: 223.093	Volume: 229
Hydrophobic surface: 373.754	Hydrophilic surface: 81.354

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.