MMsINC Database Search


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MMsINC code: MMs00001110

Type: Ionized
Formula: C₁₅H₁₈NO₂-

SMILES:

O=C([O-])Cc1c2cc(ccc2[nH]c1C)C(C)(C)C

InChI:

InChI=1/C15H19NO2/c1-9-11(8-14(17)18)12-7-10(15(2,3)4)5-6-13(12)16-9/h5-7,16H,8H2,1-4H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0779 kcal/mol

Physical Properties
Molecular Weight: 244.314 g/mol	logS: -4.29907	SlogP: 2.06619	Reactive groups: 0

Topological Properties
Globularity: 0.0859684	Sterimol/B1: 3.57728	Sterimol/B2: 3.70263	Sterimol/B3: 4.25399
Sterimol/B4: 5.73701	Sterimol/L: 13.1245

Surface and Volume Properties
Accessible surface: 473.925	Positive charged surface: 280.24	Negative charged surface: 188.966	Volume: 251.875
Hydrophobic surface: 324.719	Hydrophilic surface: 149.206

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00001109
ACDBLOCKS-ZINC02582691