MMsINC Database Search


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MMsINC code: MMs00011957

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

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

InChI:

InChI=1/C12H17NO2/c1-3-4-9-15-12-7-5-11(6-8-12)13-10(2)14/h5-8H,3-4,9H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0325 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.68891	SlogP: 2.8239	Reactive groups: 0

Topological Properties
Globularity: 0.0174194	Sterimol/B1: 2.52525	Sterimol/B2: 2.57177	Sterimol/B3: 3.72196
Sterimol/B4: 4.03133	Sterimol/L: 16.8505

Surface and Volume Properties
Accessible surface: 463.437	Positive charged surface: 315.417	Negative charged surface: 148.02	Volume: 218
Hydrophobic surface: 383.051	Hydrophilic surface: 80.386

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.