MMsINC Database Search


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MMsINC code: MMs00125646

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

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

InChI:

InChI=1/C13H17NO2/c1-4-9(2)13(16)14-12-7-5-11(6-8-12)10(3)15/h5-9H,4H2,1-3H3,(H,14,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3127 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.82536	SlogP: 2.8738	Reactive groups: 0

Topological Properties
Globularity: 0.0248461	Sterimol/B1: 2.48532	Sterimol/B2: 2.78006	Sterimol/B3: 2.99
Sterimol/B4: 5.321	Sterimol/L: 14.9507

Surface and Volume Properties
Accessible surface: 457.492	Positive charged surface: 280.337	Negative charged surface: 177.154	Volume: 227.5
Hydrophobic surface: 343.579	Hydrophilic surface: 113.913

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.