MMsINC Database Search


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MMsINC code: MMs02180365

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

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

InChI:

InChI=1/C16H15NO2/c1-12(15(18)13-8-4-2-5-9-13)17-16(19)14-10-6-3-7-11-14/h2-12H,1H3,(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0307 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.95747	SlogP: 2.6878	Reactive groups: 0

Topological Properties
Globularity: 0.0491496	Sterimol/B1: 2.28913	Sterimol/B2: 2.52729	Sterimol/B3: 4.62565
Sterimol/B4: 5.17308	Sterimol/L: 16.3636

Surface and Volume Properties
Accessible surface: 499.73	Positive charged surface: 262.457	Negative charged surface: 237.273	Volume: 253.875
Hydrophobic surface: 414.915	Hydrophilic surface: 84.815

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.