MMsINC Database Search


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

MMsINC code: MMs03674644

Type: Neutral
Formula: C₁₈H₂₀O₇

SMILES:

O1CC(O)C(O)C(O)C1Oc1cc2OC(=O)C3=C(CCCC3)c2cc1

InChI:

InChI=1/C18H20O7/c19-13-8-23-18(16(21)15(13)20)24-9-5-6-11-10-3-1-2-4-12(10)17(22)25-14(11)7-9/h5-7,13,15-16,18-21H,1-4,8H2/t13-,15-,16+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.361 kcal/mol

Physical Properties
Molecular Weight: 348.351 g/mol	logS: -3.66172	SlogP: 0.751	Reactive groups: 0

Topological Properties
Globularity: 0.0405075	Sterimol/B1: 3.04965	Sterimol/B2: 3.90128	Sterimol/B3: 4.07907
Sterimol/B4: 5.05521	Sterimol/L: 17.2877

Surface and Volume Properties
Accessible surface: 564.514	Positive charged surface: 387.86	Negative charged surface: 176.653	Volume: 307.25
Hydrophobic surface: 360.761	Hydrophilic surface: 203.753

Pharmacophoric Properties
Hydrogen bond donors: 3	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.