MMsINC Database Search


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MMsINC code: MMs02866103

Type: Ionized
Formula: C₁₃H₁₄IO₃-

SMILES:

Ic1cc(ccc1OCCCC)\C=C\C(=O)[O-]

InChI:

InChI=1/C13H15IO3/c1-2-3-8-17-12-6-4-10(9-11(12)14)5-7-13(15)16/h4-7,9H,2-3,8H2,1H3,(H,15,16)/p-1/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1258 kcal/mol

Physical Properties
Molecular Weight: 345.156 g/mol	logS: -4.20665	SlogP: 2.2332	Reactive groups: 0

Topological Properties
Globularity: 0.0145016	Sterimol/B1: 2.42085	Sterimol/B2: 2.75513	Sterimol/B3: 3.76902
Sterimol/B4: 5.76553	Sterimol/L: 17.7694

Surface and Volume Properties
Accessible surface: 523.695	Positive charged surface: 259.962	Negative charged surface: 263.733	Volume: 255.5
Hydrophobic surface: 390.351	Hydrophilic surface: 133.344

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

search links for this molecule:

Parent related molecule:

MMs02866102
PUBCHEM-ZINC02049208