MMsINC Database Search


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

MMsINC code: MMs00594259

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1C=C(Oc2ccccc2)C(=O)c2c1c(C)c(O)cc2

InChI:

InChI=1/C16H12O4/c1-10-13(17)8-7-12-15(18)14(9-19-16(10)12)20-11-5-3-2-4-6-11/h2-9,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0938 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -4.09905	SlogP: 3.19612	Reactive groups: 1

Topological Properties
Globularity: 0.063238	Sterimol/B1: 1.969	Sterimol/B2: 3.50027	Sterimol/B3: 3.75959
Sterimol/B4: 7.22774	Sterimol/L: 14.7124

Surface and Volume Properties
Accessible surface: 483.43	Positive charged surface: 273.283	Negative charged surface: 210.147	Volume: 246.75
Hydrophobic surface: 397.149	Hydrophilic surface: 86.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.