MMsINC Database Search


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MMsINC code: MMs01072152

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C16H17NO2/c1-12(13-7-4-3-5-8-13)17-16(18)14-9-6-10-15(11-14)19-2/h3-12H,1-2H3,(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7574 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.6765	SlogP: 3.2817	Reactive groups: 0

Topological Properties
Globularity: 0.0510959	Sterimol/B1: 2.17808	Sterimol/B2: 2.30077	Sterimol/B3: 4.82299
Sterimol/B4: 6.24177	Sterimol/L: 16.3234

Surface and Volume Properties
Accessible surface: 514.64	Positive charged surface: 315.069	Negative charged surface: 199.571	Volume: 260.625
Hydrophobic surface: 450.329	Hydrophilic surface: 64.311

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.