MMsINC Database Search


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

MMsINC code: MMs03215425

Type: Neutral
Formula: C₂₀H₁₆O₇

SMILES:

O1CC(c2c1cc1c(C(=O)c3c(cc(O)cc3O)C1=O)c2O)CCC(=O)C

InChI:

InChI=1/C20H16O7/c1-8(21)2-3-9-7-27-14-6-12-17(19(25)15(9)14)20(26)16-11(18(12)24)4-10(22)5-13(16)23/h4-6,9,22-23,25H,2-3,7H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.054 kcal/mol

Physical Properties
Molecular Weight: 368.341 g/mol	logS: -3.33036	SlogP: 2.424	Reactive groups: 1

Topological Properties
Globularity: 0.0221062	Sterimol/B1: 2.6017	Sterimol/B2: 3.37333	Sterimol/B3: 3.6797
Sterimol/B4: 6.43035	Sterimol/L: 18.3056

Surface and Volume Properties
Accessible surface: 583.258	Positive charged surface: 367.797	Negative charged surface: 215.461	Volume: 317.375
Hydrophobic surface: 344.002	Hydrophilic surface: 239.256

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.