MMsINC Database Search


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MMsINC code: MMs01975484

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC(OCC)=O)c1ccc(cc1)C(=O)Nc1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7075 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.77502	SlogP: 3.49764	Reactive groups: 1

Topological Properties
Globularity: 0.0112427	Sterimol/B1: 2.48125	Sterimol/B2: 2.625	Sterimol/B3: 3.05453
Sterimol/B4: 6.76372	Sterimol/L: 20.6895

Surface and Volume Properties
Accessible surface: 626.687	Positive charged surface: 386.344	Negative charged surface: 240.342	Volume: 320.75
Hydrophobic surface: 520.418	Hydrophilic surface: 106.269

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.