MMsINC Database Search


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MMsINC code: MMs02627403

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(c1ccccc1C(=O)NC(C)C)c1ccccc1

InChI:

InChI=1/C16H17NO2/c1-12(2)17-16(18)14-10-6-7-11-15(14)19-13-8-4-3-5-9-13/h3-12H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3677 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.96814	SlogP: 3.6171	Reactive groups: 0

Topological Properties
Globularity: 0.0812029	Sterimol/B1: 2.29683	Sterimol/B2: 2.43721	Sterimol/B3: 4.79806
Sterimol/B4: 7.3953	Sterimol/L: 15.2143

Surface and Volume Properties
Accessible surface: 514.507	Positive charged surface: 312.792	Negative charged surface: 201.715	Volume: 262.25
Hydrophobic surface: 439.583	Hydrophilic surface: 74.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.