MMsINC Database Search


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MMsINC code: MMs00021747

Type: Neutral
Formula: C₉H₁₁IO₃

SMILES:

Ic1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C9H11IO3/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.005 kcal/mol

Physical Properties
Molecular Weight: 294.088 g/mol	logS: -2.52754	SlogP: 2.317	Reactive groups: 0

Topological Properties
Globularity: 0.0496391	Sterimol/B1: 2.29487	Sterimol/B2: 3.30879	Sterimol/B3: 5.53098
Sterimol/B4: 6.31473	Sterimol/L: 11.8595

Surface and Volume Properties
Accessible surface: 424.754	Positive charged surface: 285.358	Negative charged surface: 139.396	Volume: 199.75
Hydrophobic surface: 403.576	Hydrophilic surface: 21.178

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.