MMsINC Database Search


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MMsINC code: MMs00582765

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

Oc1ccccc1C(=O)NC(C(C)(C)C)C

InChI:

InChI=1/C13H19NO2/c1-9(13(2,3)4)14-12(16)10-7-5-6-8-11(10)15/h5-9,15H,1-4H3,(H,14,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2077 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.42879	SlogP: 2.5566	Reactive groups: 0

Topological Properties
Globularity: 0.112573	Sterimol/B1: 2.244	Sterimol/B2: 2.75495	Sterimol/B3: 5.32909
Sterimol/B4: 5.61092	Sterimol/L: 13.3811

Surface and Volume Properties
Accessible surface: 450.705	Positive charged surface: 278.958	Negative charged surface: 171.747	Volume: 233.125
Hydrophobic surface: 313.13	Hydrophilic surface: 137.575

Pharmacophoric Properties
Hydrogen bond donors: 2	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.