MMsINC Database Search


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MMsINC code: MMs00618160

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(CC(=O)NCC(C)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7042 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.33858	SlogP: 1.8376	Reactive groups: 0

Topological Properties
Globularity: 0.0247795	Sterimol/B1: 2.43839	Sterimol/B2: 2.64193	Sterimol/B3: 3.56622
Sterimol/B4: 5.11026	Sterimol/L: 15.9261

Surface and Volume Properties
Accessible surface: 465.939	Positive charged surface: 304.121	Negative charged surface: 161.818	Volume: 218.625
Hydrophobic surface: 369.104	Hydrophilic surface: 96.835

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.