MMsINC Database Search


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MMsINC code: MMs00585782

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

O=C(c1ccc(NC(=O)CC)cc1)c1ccccc1

InChI:

InChI=1/C16H15NO2/c1-2-15(18)17-14-10-8-13(9-11-14)16(19)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0306 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.86891	SlogP: 3.2661	Reactive groups: 0

Topological Properties
Globularity: 0.0308854	Sterimol/B1: 2.47676	Sterimol/B2: 3.74923	Sterimol/B3: 4.03912
Sterimol/B4: 4.46682	Sterimol/L: 17.0359

Surface and Volume Properties
Accessible surface: 494.094	Positive charged surface: 291.339	Negative charged surface: 202.754	Volume: 253.625
Hydrophobic surface: 395.416	Hydrophilic surface: 98.678

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.