MMsINC Database Search


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MMsINC code: MMs00696315

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CCCC(=O)Nc1ccccc1C(OC)=O)c1cc(ccc1)C

InChI:

InChI=1/C19H21NO4/c1-14-7-5-8-15(13-14)24-12-6-11-18(21)20-17-10-4-3-9-16(17)19(22)23-2/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9405 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.37103	SlogP: 3.57932	Reactive groups: 0

Topological Properties
Globularity: 0.0133573	Sterimol/B1: 2.53022	Sterimol/B2: 3.48147	Sterimol/B3: 4.69016
Sterimol/B4: 6.08017	Sterimol/L: 19.4335

Surface and Volume Properties
Accessible surface: 632.263	Positive charged surface: 423.724	Negative charged surface: 208.539	Volume: 323.5
Hydrophobic surface: 565.394	Hydrophilic surface: 66.869

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.