MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01593175

Type: Tautomer
Formula: C₁₆H₁₁IO₃

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)/b10-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.725 kcal/mol

Physical Properties
Molecular Weight: 378.165 g/mol	logS: -4.92443	SlogP: 3.8855	Reactive groups: 1

Topological Properties
Globularity: 2.7137e-07	Sterimol/B1: 2.3544	Sterimol/B2: 2.3616	Sterimol/B3: 2.55932
Sterimol/B4: 6.47784	Sterimol/L: 17.8836

Surface and Volume Properties
Accessible surface: 529.148	Positive charged surface: 206.68	Negative charged surface: 322.468	Volume: 275.875
Hydrophobic surface: 401.286	Hydrophilic surface: 127.862

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs01593174
ENAMINE-ZINC05156284