MMsINC Database Search


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

MMsINC code: MMs02091517

Type: Neutral
Formula: C₁₆H₁₄O₆

SMILES:

O1c2c(C(=O)CC1c1cc(OC)c(O)cc1)c(O)cc(O)c2

InChI:

InChI=1/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2971 kcal/mol

Physical Properties
Molecular Weight: 302.282 g/mol	logS: -2.50336	SlogP: 2.614	Reactive groups: 0

Topological Properties
Globularity: 0.0950661	Sterimol/B1: 2.33538	Sterimol/B2: 2.79154	Sterimol/B3: 4.96663
Sterimol/B4: 5.9999	Sterimol/L: 14.5514

Surface and Volume Properties
Accessible surface: 521.444	Positive charged surface: 345.316	Negative charged surface: 176.128	Volume: 266
Hydrophobic surface: 329.555	Hydrophilic surface: 191.889

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.