MMsINC Database Search


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MMsINC code: MMs03842979

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

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

InChI:

InChI=1/C12H17NO2/c1-9(2)8-15-12-6-4-11(5-7-12)13-10(3)14/h4-7,9H,8H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6444 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.37546	SlogP: 2.6798	Reactive groups: 0

Topological Properties
Globularity: 0.0295138	Sterimol/B1: 2.66352	Sterimol/B2: 2.78674	Sterimol/B3: 3.35114
Sterimol/B4: 4.75768	Sterimol/L: 15.5789

Surface and Volume Properties
Accessible surface: 459.676	Positive charged surface: 303.012	Negative charged surface: 156.664	Volume: 219
Hydrophobic surface: 362.38	Hydrophilic surface: 97.296

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.