MMsINC Database Search


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

MMsINC code: MMs03427519

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(cccc2)C(O)=C(CC(C(=O)C)c2ccccc2OC)C1=O

InChI:

InChI=1/C20H18O5/c1-12(21)15(13-7-3-5-9-17(13)24-2)11-16-19(22)14-8-4-6-10-18(14)25-20(16)23/h3-10,15,22H,11H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.518 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -4.42961	SlogP: 3.6462	Reactive groups: 0

Topological Properties
Globularity: 0.303414	Sterimol/B1: 3.73452	Sterimol/B2: 4.79395	Sterimol/B3: 4.94889
Sterimol/B4: 6.92811	Sterimol/L: 14.4522

Surface and Volume Properties
Accessible surface: 540.261	Positive charged surface: 324.019	Negative charged surface: 216.243	Volume: 316.5
Hydrophobic surface: 444.091	Hydrophilic surface: 96.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.