MMsINC Database Search


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MMsINC code: MMs00459016

Type: Neutral
Formula: C₁₅H₁₀IO₃+

SMILES:

[I+](C=1C(Oc2c(cccc2)C=1O)=O)c1ccccc1

InChI:

InChI=1/C15H9IO3/c17-14-11-8-4-5-9-12(11)19-15(18)13(14)16-10-6-2-1-3-7-10/h1-9H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1161 kcal/mol

Physical Properties
Molecular Weight: 365.146 g/mol	logS: -5.16611	SlogP: -0.1001	Reactive groups: 0

Topological Properties
Globularity: 0.0554111	Sterimol/B1: 3.5889	Sterimol/B2: 3.61799	Sterimol/B3: 3.61925
Sterimol/B4: 5.26012	Sterimol/L: 15.3568

Surface and Volume Properties
Accessible surface: 484.911	Positive charged surface: 245.76	Negative charged surface: 239.151	Volume: 256.125
Hydrophobic surface: 410.777	Hydrophilic surface: 74.134

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.