MMsINC Database Search


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

MMsINC code: MMs00783170

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(C(C)=C(CC(O)=O)C1=O)c(OCc1ccccc1)cc(c2)C

InChI:

InChI=1/C20H18O5/c1-12-8-16(24-11-14-6-4-3-5-7-14)19-13(2)15(10-18(21)22)20(23)25-17(19)9-12/h3-9H,10-11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1432 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.28095	SlogP: 4.00762	Reactive groups: 0

Topological Properties
Globularity: 0.0949776	Sterimol/B1: 1.98472	Sterimol/B2: 3.35382	Sterimol/B3: 3.91398
Sterimol/B4: 11.3992	Sterimol/L: 14.4608

Surface and Volume Properties
Accessible surface: 581.796	Positive charged surface: 345.1	Negative charged surface: 236.696	Volume: 316.5
Hydrophobic surface: 433.211	Hydrophilic surface: 148.585

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00783171
CHEMBRIDGE-ZINC04749293