MMsINC Database Search


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MMsINC code: MMs00287866

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(C)c1ccc(cc1)CCNC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H19NO3/c1-20-15-7-3-13(4-8-15)11-12-18-17(19)14-5-9-16(21-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0447 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.46114	SlogP: 2.67627	Reactive groups: 0

Topological Properties
Globularity: 0.0352046	Sterimol/B1: 2.62296	Sterimol/B2: 3.53139	Sterimol/B3: 4.17499
Sterimol/B4: 4.74922	Sterimol/L: 20.3281

Surface and Volume Properties
Accessible surface: 573.329	Positive charged surface: 393.79	Negative charged surface: 179.539	Volume: 285.25
Hydrophobic surface: 508.408	Hydrophilic surface: 64.921

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.