MMsINC Database Search


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

MMsINC code: MMs02338598

Type: Ionized
Formula: C₁₅H₁₃O₂-

SMILES:

O=C([O-])CCc1ccccc1-c1ccccc1

InChI:

InChI=1/C15H14O2/c16-15(17)11-10-13-8-4-5-9-14(13)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5049 kcal/mol

Physical Properties
Molecular Weight: 225.267 g/mol	logS: -3.9845	SlogP: 2.03607	Reactive groups: 0

Topological Properties
Globularity: 0.188677	Sterimol/B1: 3.43559	Sterimol/B2: 3.45365	Sterimol/B3: 4.99524
Sterimol/B4: 6.52172	Sterimol/L: 12.0035

Surface and Volume Properties
Accessible surface: 450.554	Positive charged surface: 234.977	Negative charged surface: 214.181	Volume: 232.125
Hydrophobic surface: 354.692	Hydrophilic surface: 95.862

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Parent related molecule:

MMs02338597
NCID-ZINC01711597