MMsINC Database Search


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MMsINC code: MMs00744133

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(CCC)c1cc(ccc1)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C17H19NO3/c1-3-11-21-16-6-4-5-13(12-16)17(19)18-14-7-9-15(20-2)10-8-14/h4-10,12H,3,11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4416 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.98461	SlogP: 3.7363	Reactive groups: 0

Topological Properties
Globularity: 0.0137871	Sterimol/B1: 2.7604	Sterimol/B2: 3.15401	Sterimol/B3: 3.40663
Sterimol/B4: 5.44952	Sterimol/L: 20.443

Surface and Volume Properties
Accessible surface: 566.255	Positive charged surface: 376.154	Negative charged surface: 190.101	Volume: 285.375
Hydrophobic surface: 488.388	Hydrophilic surface: 77.867

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.