MMsINC Database Search


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MMsINC code: MMs00020887

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(CC)c1ccc(OCC)cc1NC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.224 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -4.11005	SlogP: 3.7363	Reactive groups: 0

Topological Properties
Globularity: 0.0224168	Sterimol/B1: 2.103	Sterimol/B2: 2.52931	Sterimol/B3: 2.7885
Sterimol/B4: 10.4004	Sterimol/L: 16.3933

Surface and Volume Properties
Accessible surface: 570.267	Positive charged surface: 366.625	Negative charged surface: 203.642	Volume: 286.5
Hydrophobic surface: 480.685	Hydrophilic surface: 89.582

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.