MMsINC Database Search


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

MMsINC code: MMs00839902

Type: Neutral
Formula: C₁₈H₁₄O₃

SMILES:

O1c2c(cccc2)C(=O)C=C1\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C18H14O3/c1-20-14-9-6-13(7-10-14)8-11-15-12-17(19)16-4-2-3-5-18(16)21-15/h2-12H,1H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7234 kcal/mol

Physical Properties
Molecular Weight: 278.307 g/mol	logS: -5.10469	SlogP: 3.8676	Reactive groups: 1

Topological Properties
Globularity: 0.00225554	Sterimol/B1: 2.37423	Sterimol/B2: 2.37489	Sterimol/B3: 4.32392
Sterimol/B4: 4.81373	Sterimol/L: 18.2858

Surface and Volume Properties
Accessible surface: 526.212	Positive charged surface: 300.044	Negative charged surface: 226.168	Volume: 273.25
Hydrophobic surface: 472.958	Hydrophilic surface: 53.254

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.