MMsINC Database Search


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

MMsINC code: MMs03321889

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O1CCOc2c1cc(cc2)C(O)c1ccccc1

InChI:

InChI=1/C15H14O3/c16-15(11-4-2-1-3-5-11)12-6-7-13-14(10-12)18-9-8-17-13/h1-7,10,15-16H,8-9H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5094 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -3.1734	SlogP: 2.635	Reactive groups: 0

Topological Properties
Globularity: 0.120632	Sterimol/B1: 2.33415	Sterimol/B2: 3.33282	Sterimol/B3: 5.09826
Sterimol/B4: 5.14126	Sterimol/L: 13.4477

Surface and Volume Properties
Accessible surface: 456.288	Positive charged surface: 285.27	Negative charged surface: 171.017	Volume: 235.875
Hydrophobic surface: 397.671	Hydrophilic surface: 58.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.