MMsINC Database Search


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

MMsINC code: MMs03223091

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O1c2c(cc(O)cc2)C(O)=C(C(CC(=O)C)c2ccccc2)C1=O

InChI:

InChI=1/C19H16O5/c1-11(20)9-14(12-5-3-2-4-6-12)17-18(22)15-10-13(21)7-8-16(15)24-19(17)23/h2-8,10,14,21-22H,9H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.058 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -4.01728	SlogP: 3.3432	Reactive groups: 1

Topological Properties
Globularity: 0.257979	Sterimol/B1: 2.09113	Sterimol/B2: 3.38286	Sterimol/B3: 5.65284
Sterimol/B4: 9.12544	Sterimol/L: 13.1925

Surface and Volume Properties
Accessible surface: 532.255	Positive charged surface: 301.343	Negative charged surface: 230.912	Volume: 297
Hydrophobic surface: 397.673	Hydrophilic surface: 134.582

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.