MMsINC Database Search


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

MMsINC code: MMs03420524

Type: Neutral
Formula: C₂₀H₁₆O₆

SMILES:

O(C(=O)C)C1c2c(CCC1)c(O)c1c(C(=O)c3c(cccc3)C1=O)c2O

InChI:

InChI=1/C20H16O6/c1-9(21)26-13-8-4-7-12-14(13)20(25)16-15(19(12)24)17(22)10-5-2-3-6-11(10)18(16)23/h2-3,5-6,13,24-25H,4,7-8H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.938 kcal/mol

Physical Properties
Molecular Weight: 352.342 g/mol	logS: -4.1376	SlogP: 2.90917	Reactive groups: 0

Topological Properties
Globularity: 0.0262525	Sterimol/B1: 2.30427	Sterimol/B2: 2.35241	Sterimol/B3: 3.51998
Sterimol/B4: 8.57427	Sterimol/L: 15.4141

Surface and Volume Properties
Accessible surface: 550.077	Positive charged surface: 339.487	Negative charged surface: 210.59	Volume: 310.625
Hydrophobic surface: 401.446	Hydrophilic surface: 148.631

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