MMsINC Database Search


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MMsINC code: MMs01985387

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(CCCC(=O)Nc1ccccc1C)c1ccccc1

InChI:

InChI=1/C17H19NO2/c1-14-8-5-6-11-16(14)18-17(19)12-7-13-20-15-9-3-2-4-10-15/h2-6,8-11H,7,12-13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1115 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.67585	SlogP: 3.79272	Reactive groups: 0

Topological Properties
Globularity: 0.012027	Sterimol/B1: 2.02205	Sterimol/B2: 2.29158	Sterimol/B3: 3.04953
Sterimol/B4: 6.7502	Sterimol/L: 18.563

Surface and Volume Properties
Accessible surface: 550.023	Positive charged surface: 343.826	Negative charged surface: 206.197	Volume: 278.875
Hydrophobic surface: 511.419	Hydrophilic surface: 38.604

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.