MMsINC Database Search


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MMsINC code: MMs01975494

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C(C(OCC)=O)C)c1ccc(cc1)C(=O)Nc1ccccc1C

InChI:

InChI=1/C19H21NO4/c1-4-23-19(22)14(3)24-16-11-9-15(10-12-16)18(21)20-17-8-6-5-7-13(17)2/h5-12,14H,4H2,1-3H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6868 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.62831	SlogP: 3.57772	Reactive groups: 0

Topological Properties
Globularity: 0.0268172	Sterimol/B1: 2.39027	Sterimol/B2: 4.10942	Sterimol/B3: 4.5189
Sterimol/B4: 5.03092	Sterimol/L: 20.8645

Surface and Volume Properties
Accessible surface: 617.97	Positive charged surface: 377.029	Negative charged surface: 240.941	Volume: 321.25
Hydrophobic surface: 499.018	Hydrophilic surface: 118.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.