MMsINC Database Search


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MMsINC code: MMs00869761

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(C(=O)c1ccc(OCCCC)cc1)c1ccc(nc1)C

InChI:

InChI=1/C17H19NO3/c1-3-4-11-20-15-9-6-14(7-10-15)17(19)21-16-8-5-13(2)18-12-16/h5-10,12H,3-4,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7254 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.64877	SlogP: 3.78812	Reactive groups: 0

Topological Properties
Globularity: 0.021432	Sterimol/B1: 2.5087	Sterimol/B2: 3.38682	Sterimol/B3: 3.42563
Sterimol/B4: 5.38781	Sterimol/L: 20.2794

Surface and Volume Properties
Accessible surface: 585.711	Positive charged surface: 390.454	Negative charged surface: 195.257	Volume: 287.625
Hydrophobic surface: 511.566	Hydrophilic surface: 74.145

Pharmacophoric Properties
Hydrogen bond donors: 0	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.