MMsINC Database Search


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MMsINC code: MMs00696883

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(CCCC(=O)Nc1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C17H19NO3/c1-20-15-9-11-16(12-10-15)21-13-5-8-17(19)18-14-6-3-2-4-7-14/h2-4,6-7,9-12H,5,8,13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6015 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.56576	SlogP: 3.4929	Reactive groups: 0

Topological Properties
Globularity: 0.0108259	Sterimol/B1: 2.515	Sterimol/B2: 2.61656	Sterimol/B3: 2.77513
Sterimol/B4: 5.69539	Sterimol/L: 20.5023

Surface and Volume Properties
Accessible surface: 576.234	Positive charged surface: 387.057	Negative charged surface: 189.177	Volume: 288.75
Hydrophobic surface: 516.051	Hydrophilic surface: 60.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.