MMsINC Database Search


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MMsINC code: MMs02305828

Type: Ionized
Formula: C₁₄H₈IO₃-

SMILES:

Ic1ccc(cc1)C(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H9IO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9525 kcal/mol

Physical Properties
Molecular Weight: 351.119 g/mol	logS: -4.67906	SlogP: 1.8857	Reactive groups: 0

Topological Properties
Globularity: 0.143986	Sterimol/B1: 2.72312	Sterimol/B2: 3.36256	Sterimol/B3: 5.04348
Sterimol/B4: 5.35844	Sterimol/L: 14.1679

Surface and Volume Properties
Accessible surface: 465.235	Positive charged surface: 165.88	Negative charged surface: 299.356	Volume: 244.5
Hydrophobic surface: 367.651	Hydrophilic surface: 97.584

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:

MMs02305827
NCID-ZINC01669764