MMsINC Database Search


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

MMsINC code: MMs00646182

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

O1c2c(cccc2)C(=O)C(OC(=O)C)=C1c1ccc(OC)cc1

InChI:

InChI=1/C18H14O5/c1-11(19)22-18-16(20)14-5-3-4-6-15(14)23-17(18)12-7-9-13(21-2)10-8-12/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.664 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -4.98842	SlogP: 3.2022	Reactive groups: 1

Topological Properties
Globularity: 0.0613304	Sterimol/B1: 2.43906	Sterimol/B2: 2.9784	Sterimol/B3: 3.81294
Sterimol/B4: 8.26933	Sterimol/L: 16.311

Surface and Volume Properties
Accessible surface: 539.695	Positive charged surface: 325.88	Negative charged surface: 213.816	Volume: 287
Hydrophobic surface: 463.344	Hydrophilic surface: 76.351

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.