MMsINC Database Search


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MMsINC code: MMs02315918

Type: Ionized
Formula: C₁₁H₆IO₃-

SMILES:

Ic1c2c(cc(C(=O)[O-])c1O)cccc2

InChI:

InChI=1/C11H7IO3/c12-9-7-4-2-1-3-6(7)5-8(10(9)13)11(14)15/h1-5,13H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6446 kcal/mol

Physical Properties
Molecular Weight: 313.07 g/mol	logS: -4.12218	SlogP: 1.5135	Reactive groups: 0

Topological Properties
Globularity: 1.67176e-08	Sterimol/B1: 2.35792	Sterimol/B2: 2.35808	Sterimol/B3: 3.15794
Sterimol/B4: 7.0047	Sterimol/L: 11.6396

Surface and Volume Properties
Accessible surface: 398.214	Positive charged surface: 131.778	Negative charged surface: 253.571	Volume: 199.75
Hydrophobic surface: 293.572	Hydrophilic surface: 104.642

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02315917
NCID-ZINC01682078