MMsINC Database Search


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MMsINC code: MMs01974172

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

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

InChI:

InChI=1/C16H17NO2/c1-2-19-16(18)17-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3798 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.70294	SlogP: 3.6176	Reactive groups: 0

Topological Properties
Globularity: 0.175819	Sterimol/B1: 3.69933	Sterimol/B2: 3.71859	Sterimol/B3: 4.08417
Sterimol/B4: 7.41291	Sterimol/L: 14.0047

Surface and Volume Properties
Accessible surface: 509.7	Positive charged surface: 309.941	Negative charged surface: 199.76	Volume: 262.5
Hydrophobic surface: 439.63	Hydrophilic surface: 70.07

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.