MMsINC Database Search


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

MMsINC code: MMs00521713

Type: Neutral
Formula: C₂₀H₁₆O₅

SMILES:

O1C2=C(C(CC1=O)c1ccccc1OCC)C(Oc1c2cccc1)=O

InChI:

InChI=1/C20H16O5/c1-2-23-15-9-5-3-7-12(15)14-11-17(21)25-19-13-8-4-6-10-16(13)24-20(22)18(14)19/h3-10,14H,2,11H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5553 kcal/mol

Physical Properties
Molecular Weight: 336.343 g/mol	logS: -5.6868	SlogP: 3.4461	Reactive groups: 0

Topological Properties
Globularity: 0.199448	Sterimol/B1: 2.07422	Sterimol/B2: 3.26306	Sterimol/B3: 6.3075
Sterimol/B4: 7.92609	Sterimol/L: 15.0439

Surface and Volume Properties
Accessible surface: 555.035	Positive charged surface: 329.045	Negative charged surface: 225.99	Volume: 307.125
Hydrophobic surface: 435.655	Hydrophilic surface: 119.38

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.