MMsINC Database Search


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MMsINC code: MMs01593174

Type: Neutral
Formula: C₁₆H₁₀IO₃-

SMILES:

Ic1ccc(cc1)C(=O)\C=C\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H11IO3/c17-14-8-6-12(7-9-14)15(18)10-3-11-1-4-13(5-2-11)16(19)20/h1-10H,(H,19,20)/p-1/b10-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1084 kcal/mol

Physical Properties
Molecular Weight: 377.157 g/mol	logS: -5.18488	SlogP: 2.5508	Reactive groups: 1

Topological Properties
Globularity: 0.0154765	Sterimol/B1: 2.69532	Sterimol/B2: 2.77384	Sterimol/B3: 2.9177
Sterimol/B4: 5.80164	Sterimol/L: 18.1145

Surface and Volume Properties
Accessible surface: 531.669	Positive charged surface: 195.465	Negative charged surface: 336.203	Volume: 276.625
Hydrophobic surface: 404.215	Hydrophilic surface: 127.454

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

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Ions/Tautomers related molecules

MMs01593175
ENAMINE-ZINC05156284