MMsINC Database Search


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MMsINC code: MMs02792253

Type: Ionized
Formula: C₁₄H₁₀IO₂-

SMILES:

Ic1cc(ccc1)-c1cc(ccc1)CC(=O)[O-]

InChI:

InChI=1/C14H11IO2/c15-13-6-2-5-12(9-13)11-4-1-3-10(7-11)8-14(16)17/h1-7,9H,8H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3581 kcal/mol

Physical Properties
Molecular Weight: 337.136 g/mol	logS: -5.0941	SlogP: 2.25057	Reactive groups: 0

Topological Properties
Globularity: 0.0961802	Sterimol/B1: 2.50924	Sterimol/B2: 3.2975	Sterimol/B3: 4.56392
Sterimol/B4: 7.36451	Sterimol/L: 13.544

Surface and Volume Properties
Accessible surface: 474.77	Positive charged surface: 184.326	Negative charged surface: 285.876	Volume: 243.25
Hydrophobic surface: 388.997	Hydrophilic surface: 85.773

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02792252
PUBCHEM-ZINC01259144