MMsINC Database Search


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

MMsINC code: MMs02813445

Type: Neutral
Formula: C₁₇H₁₂O₇

SMILES:

O1C2c3c(OCC2(O)c2c1cc1OCOc1c2)c1OCOc1cc3

InChI:

InChI=1/C17H12O7/c18-17-5-19-14-8(1-2-10-15(14)23-7-20-10)16(17)24-11-4-13-12(3-9(11)17)21-6-22-13/h1-4,16,18H,5-7H2/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.625 kcal/mol

Physical Properties
Molecular Weight: 328.276 g/mol	logS: -3.23244	SlogP: 2.2647	Reactive groups: 0

Topological Properties
Globularity: 0.0694357	Sterimol/B1: 2.46753	Sterimol/B2: 3.32029	Sterimol/B3: 4.35852
Sterimol/B4: 5.84097	Sterimol/L: 16.6012

Surface and Volume Properties
Accessible surface: 507.192	Positive charged surface: 340.052	Negative charged surface: 167.141	Volume: 270.125
Hydrophobic surface: 343.642	Hydrophilic surface: 163.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.