MMsINC Database Search


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

MMsINC code: MMs00676119

Type: Neutral
Formula: C₁₆H₁₃IO₄

SMILES:

Ic1cc(cc(OC)c1OC(=O)c1ccc(cc1)C)C=O

InChI:

InChI=1/C16H13IO4/c1-10-3-5-12(6-4-10)16(19)21-15-13(17)7-11(9-18)8-14(15)20-2/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3309 kcal/mol

Physical Properties
Molecular Weight: 396.18 g/mol	logS: -5.02087	SlogP: 3.63992	Reactive groups: 1

Topological Properties
Globularity: 0.0587138	Sterimol/B1: 3.42316	Sterimol/B2: 4.05294	Sterimol/B3: 5.25209
Sterimol/B4: 5.96379	Sterimol/L: 16.2204

Surface and Volume Properties
Accessible surface: 554.074	Positive charged surface: 295.023	Negative charged surface: 259.051	Volume: 289.625
Hydrophobic surface: 464.02	Hydrophilic surface: 90.054

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules: no related molecules available.