MMsINC Database Search


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

MMsINC code: MMs00647616

Type: Neutral
Formula: C₂₂H₂₂O₆

SMILES:

O1C=C(Oc2ccc(cc2)CC)C(=O)c2c1cc(OC(C(OCC)=O)C)cc2

InChI:

InChI=1/C22H22O6/c1-4-15-6-8-16(9-7-15)28-20-13-26-19-12-17(10-11-18(19)21(20)23)27-14(3)22(24)25-5-2/h6-14H,4-5H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.884 kcal/mol

Physical Properties
Molecular Weight: 382.412 g/mol	logS: -6.40264	SlogP: 4.07487	Reactive groups: 1

Topological Properties
Globularity: 0.0319365	Sterimol/B1: 3.28391	Sterimol/B2: 3.29556	Sterimol/B3: 4.0345
Sterimol/B4: 7.95042	Sterimol/L: 21.2144

Surface and Volume Properties
Accessible surface: 678.945	Positive charged surface: 417.512	Negative charged surface: 261.432	Volume: 366.375
Hydrophobic surface: 529.132	Hydrophilic surface: 149.813

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.