MMsINC Database Search


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MMsINC code: MMs00619105

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

o1cccc1\C=C(/C(=O)NC(C)(C)C)\c1ccccc1

InChI:

InChI=1/C17H19NO2/c1-17(2,3)18-16(19)15(12-14-10-7-11-20-14)13-8-5-4-6-9-13/h4-12H,1-3H3,(H,18,19)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7272 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.54752	SlogP: 3.7349	Reactive groups: 0

Topological Properties
Globularity: 0.0999693	Sterimol/B1: 2.36225	Sterimol/B2: 4.07088	Sterimol/B3: 4.88346
Sterimol/B4: 6.73973	Sterimol/L: 14.0307

Surface and Volume Properties
Accessible surface: 511.355	Positive charged surface: 308.873	Negative charged surface: 202.482	Volume: 278.375
Hydrophobic surface: 438.955	Hydrophilic surface: 72.4

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

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Ions/Tautomers related molecules: no related molecules available.