MMsINC Database Search


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

MMsINC code: MMs00106040

Type: Ionized
Formula: C₁₉H₁₉O₃-

SMILES:

O=C(c1cc(ccc1C(=O)[O-])C(CC)(C)C)c1ccccc1

InChI:

InChI=1/C19H20O3/c1-4-19(2,3)14-10-11-15(18(21)22)16(12-14)17(20)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8347 kcal/mol

Physical Properties
Molecular Weight: 295.358 g/mol	logS: -6.22234	SlogP: 2.9687	Reactive groups: 0

Topological Properties
Globularity: 0.109042	Sterimol/B1: 3.53085	Sterimol/B2: 3.67659	Sterimol/B3: 4.49946
Sterimol/B4: 5.4799	Sterimol/L: 15.5918

Surface and Volume Properties
Accessible surface: 536.918	Positive charged surface: 297.894	Negative charged surface: 239.024	Volume: 300.625
Hydrophobic surface: 388.668	Hydrophilic surface: 148.25

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00106039
ASINEX-ZINC00276122