MMsINC Database Search


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

MMsINC code: MMs01859908

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O\1c2c(ccc(OC(C(OCC)=O)C)c2)C(=O)/C/1=C\c1ccc(cc1)CC

InChI:

InChI=1/C22H22O5/c1-4-15-6-8-16(9-7-15)12-20-21(23)18-11-10-17(13-19(18)27-20)26-14(3)22(24)25-5-2/h6-14H,4-5H2,1-3H3/b20-12+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.123 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -6.6506	SlogP: 4.19557	Reactive groups: 1

Topological Properties
Globularity: 0.0244793	Sterimol/B1: 2.51124	Sterimol/B2: 2.68876	Sterimol/B3: 4.55898
Sterimol/B4: 5.94974	Sterimol/L: 22.7958

Surface and Volume Properties
Accessible surface: 679.118	Positive charged surface: 425.88	Negative charged surface: 253.237	Volume: 356.125
Hydrophobic surface: 540.091	Hydrophilic surface: 139.027

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.