MMsINC Database Search


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MMsINC code: MMs03808165

Type: Ionized
Formula: C₁₃H₁₅IO₂

SMILES:

[I+](C1CCCCC1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C13H15IO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4291 kcal/mol

Physical Properties
Molecular Weight: 330.165 g/mol	logS: -3.52816	SlogP: -1.3262	Reactive groups: 1

Topological Properties
Globularity: 0.15434	Sterimol/B1: 3.24259	Sterimol/B2: 3.93217	Sterimol/B3: 4.46124
Sterimol/B4: 4.56738	Sterimol/L: 12.8296

Surface and Volume Properties
Accessible surface: 452.804	Positive charged surface: 252.358	Negative charged surface: 200.446	Volume: 242.625
Hydrophobic surface: 342.68	Hydrophilic surface: 110.124

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03808164
PUBCHEM-ZINC06582328