MMsINC Database Search


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

MMsINC code: MMs02241406

Type: Neutral
Formula: C₁₇H₁₂O₄

SMILES:

O1C=C(C(=O)c2c1c(ccc2)CC(O)=O)c1ccccc1

InChI:

InChI=1/C17H12O4/c18-15(19)9-12-7-4-8-13-16(20)14(10-21-17(12)13)11-5-2-1-3-6-11/h1-8,10H,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7319 kcal/mol

Physical Properties
Molecular Weight: 280.279 g/mol	logS: -4.29015	SlogP: 2.92987	Reactive groups: 1

Topological Properties
Globularity: 0.0434537	Sterimol/B1: 3.07324	Sterimol/B2: 3.17781	Sterimol/B3: 4.34867
Sterimol/B4: 5.3813	Sterimol/L: 14.4332

Surface and Volume Properties
Accessible surface: 499.324	Positive charged surface: 269.619	Negative charged surface: 229.705	Volume: 259.75
Hydrophobic surface: 378.684	Hydrophilic surface: 120.64

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02241407
NCID-ZINC01584869