MMsINC Database Search


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MMsINC code: MMs01837390

Type: Ionized
Formula: C₉H₅INO₂-

SMILES:

Ic1c2[nH]c(cc2ccc1)C(=O)[O-]

InChI:

InChI=1/C9H6INO2/c10-6-3-1-2-5-4-7(9(12)13)11-8(5)6/h1-4,11H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.667 kcal/mol

Physical Properties
Molecular Weight: 286.048 g/mol	logS: -3.04907	SlogP: 1.136	Reactive groups: 0

Topological Properties
Globularity: 2.18164e-08	Sterimol/B1: 2.35799	Sterimol/B2: 2.35801	Sterimol/B3: 3.28426
Sterimol/B4: 6.55326	Sterimol/L: 10.9207

Surface and Volume Properties
Accessible surface: 375.151	Positive charged surface: 120.453	Negative charged surface: 248.588	Volume: 177.125
Hydrophobic surface: 262.606	Hydrophilic surface: 112.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs01837389
IBS-ZINC02341304