MMsINC Database Search


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

MMsINC code: MMs00860390

Type: Neutral
Formula: C₂₂H₂₂O₆

SMILES:

O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OCC(OC(CC)C)=O)cc2

InChI:

InChI=1/C22H22O6/c1-4-15(3)27-21(23)13-25-16-8-9-18-19(11-16)26-12-20(22(18)24)28-17-7-5-6-14(2)10-17/h5-12,15H,4,13H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.882 kcal/mol

Physical Properties
Molecular Weight: 382.412 g/mol	logS: -6.08919	SlogP: 4.21102	Reactive groups: 1

Topological Properties
Globularity: 0.033098	Sterimol/B1: 2.718	Sterimol/B2: 2.9655	Sterimol/B3: 4.9739
Sterimol/B4: 5.62419	Sterimol/L: 21.3987

Surface and Volume Properties
Accessible surface: 681.745	Positive charged surface: 411.237	Negative charged surface: 270.508	Volume: 364.25
Hydrophobic surface: 560.666	Hydrophilic surface: 121.079

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.