MMsINC Database Search


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

MMsINC code: MMs03493579

Type: Neutral
Formula: C₁₇H₁₃ClO₇

SMILES:

ClC1C2c3c4OC(=O)C5=C(c4c(OC)cc3OC2OC1O)CCC5=O

InChI:

InChI=1/C17H13ClO7/c1-22-7-4-8-11(12-13(18)16(21)25-17(12)23-8)14-10(7)5-2-3-6(19)9(5)15(20)24-14/h4,12-13,16-17,21H,2-3H2,1H3/t12-,13+,16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.391 kcal/mol

Physical Properties
Molecular Weight: 364.737 g/mol	logS: -3.80908	SlogP: 1.9087	Reactive groups: 1

Topological Properties
Globularity: 0.0703322	Sterimol/B1: 2.0046	Sterimol/B2: 3.67902	Sterimol/B3: 3.95587
Sterimol/B4: 9.28878	Sterimol/L: 14.0614

Surface and Volume Properties
Accessible surface: 528.475	Positive charged surface: 344.563	Negative charged surface: 183.912	Volume: 293.25
Hydrophobic surface: 302.039	Hydrophilic surface: 226.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.