MMsINC Database Search


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MMsINC code: MMs00695032

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(C)C)C(=O)C(N)Cc1ccccc1

InChI:

InChI=1/C12H17NO2/c1-9(2)15-12(14)11(13)8-10-6-4-3-5-7-10/h3-7,9,11H,8,13H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9061 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.17386	SlogP: 1.50797	Reactive groups: 0

Topological Properties
Globularity: 0.0732456	Sterimol/B1: 2.55187	Sterimol/B2: 3.19237	Sterimol/B3: 4.07648
Sterimol/B4: 4.9373	Sterimol/L: 14.3925

Surface and Volume Properties
Accessible surface: 451.273	Positive charged surface: 285.819	Negative charged surface: 165.454	Volume: 218.25
Hydrophobic surface: 334.468	Hydrophilic surface: 116.805

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.