MMsINC Database Search


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MMsINC code: MMs02212664

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(C)(C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C12H17NO2/c1-9(14)13-10-5-7-11(8-6-10)15-12(2,3)4/h5-8H,1-4H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.626 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.62634	SlogP: 2.8223	Reactive groups: 0

Topological Properties
Globularity: 0.0635883	Sterimol/B1: 3.3312	Sterimol/B2: 3.38898	Sterimol/B3: 3.81407
Sterimol/B4: 4.43304	Sterimol/L: 14.3684

Surface and Volume Properties
Accessible surface: 440.673	Positive charged surface: 281.72	Negative charged surface: 158.953	Volume: 212
Hydrophobic surface: 328.215	Hydrophilic surface: 112.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.