MMsINC Database Search


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MMsINC code: MMs01292678

Type: Neutral
Formula: C₁₅H₁₀IO₃-

SMILES:

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

InChI:

InChI=1/C15H11IO3/c16-11-7-5-10(6-8-11)9-14(17)12-3-1-2-4-13(12)15(18)19/h1-8H,9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4813 kcal/mol

Physical Properties
Molecular Weight: 365.146 g/mol	logS: -4.74053	SlogP: 2.08007	Reactive groups: 0

Topological Properties
Globularity: 0.0401442	Sterimol/B1: 2.4821	Sterimol/B2: 2.92552	Sterimol/B3: 3.26087
Sterimol/B4: 6.30705	Sterimol/L: 16.232

Surface and Volume Properties
Accessible surface: 496.875	Positive charged surface: 189.988	Negative charged surface: 306.887	Volume: 261.375
Hydrophobic surface: 404.823	Hydrophilic surface: 92.052

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:

Ions/Tautomers related molecules

MMs01292679
ENAMINE-ZINC03166199