MMsINC Database Search


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

MMsINC code: MMs03506220

Type: Neutral
Formula: C₂₀H₂₀O₈

SMILES:

Oc1c2c(cc(O)c1C(O)CCCC(O)C)C(=O)c1c(C2=O)c(O)cc(O)c1

InChI:

InChI=1/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8531 kcal/mol

Physical Properties
Molecular Weight: 388.372 g/mol	logS: -2.9382	SlogP: 1.9644	Reactive groups: 0

Topological Properties
Globularity: 0.0420608	Sterimol/B1: 2.34072	Sterimol/B2: 4.41264	Sterimol/B3: 5.13486
Sterimol/B4: 5.34253	Sterimol/L: 19.9874

Surface and Volume Properties
Accessible surface: 623.644	Positive charged surface: 404.795	Negative charged surface: 218.849	Volume: 339.125
Hydrophobic surface: 304.594	Hydrophilic surface: 319.05

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.