MMsINC Database Search


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

MMsINC code: MMs02091851

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O(C)c1cc(O)c(C(=O)\C=C\c2ccc(OC)cc2)c(O)c1

InChI:

InChI=1/C17H16O5/c1-21-12-6-3-11(4-7-12)5-8-14(18)17-15(19)9-13(22-2)10-16(17)20/h3-10,19-20H,1-2H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.407 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.34037	SlogP: 3.0111	Reactive groups: 1

Topological Properties
Globularity: 0.0639134	Sterimol/B1: 2.10453	Sterimol/B2: 3.57928	Sterimol/B3: 4.51045
Sterimol/B4: 6.86273	Sterimol/L: 17.5575

Surface and Volume Properties
Accessible surface: 564.172	Positive charged surface: 368.319	Negative charged surface: 195.853	Volume: 283.125
Hydrophobic surface: 426.859	Hydrophilic surface: 137.313

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.