MMsINC Database Search


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MMsINC code: MMs00678343

Type: Neutral
Formula: C₁₆H₁₃IO₄

SMILES:

Ic1cc(cc(OCC)c1OC(=O)c1ccccc1)C=O

InChI:

InChI=1/C16H13IO4/c1-2-20-14-9-11(10-18)8-13(17)15(14)21-16(19)12-6-4-3-5-7-12/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.449 kcal/mol

Physical Properties
Molecular Weight: 396.18 g/mol	logS: -4.87416	SlogP: 3.7216	Reactive groups: 1

Topological Properties
Globularity: 0.0789906	Sterimol/B1: 2.2906	Sterimol/B2: 3.64476	Sterimol/B3: 3.85278
Sterimol/B4: 10.0194	Sterimol/L: 15.1419

Surface and Volume Properties
Accessible surface: 556.716	Positive charged surface: 282.127	Negative charged surface: 274.589	Volume: 290.75
Hydrophobic surface: 446.925	Hydrophilic surface: 109.791

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

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Ions/Tautomers related molecules: no related molecules available.