MMsINC Database Search


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MMsINC code: MMs00257145

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(CCCC(=O)Nc1cc(ccc1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7615 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.9893	SlogP: 3.79272	Reactive groups: 0

Topological Properties
Globularity: 0.0143978	Sterimol/B1: 2.178	Sterimol/B2: 2.68063	Sterimol/B3: 3.3826
Sterimol/B4: 5.41681	Sterimol/L: 19.3927

Surface and Volume Properties
Accessible surface: 555.259	Positive charged surface: 348.742	Negative charged surface: 206.517	Volume: 280.5
Hydrophobic surface: 506.626	Hydrophilic surface: 48.633

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.