MMsINC Database Search


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MMsINC code: MMs01246752

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC(OCC(=O)NCc1ccccc1)=O)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1527 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.73174	SlogP: 2.80824	Reactive groups: 1

Topological Properties
Globularity: 0.0187103	Sterimol/B1: 2.98611	Sterimol/B2: 3.61583	Sterimol/B3: 3.62173
Sterimol/B4: 5.22015	Sterimol/L: 21.8816

Surface and Volume Properties
Accessible surface: 647.243	Positive charged surface: 395.195	Negative charged surface: 252.048	Volume: 325.5
Hydrophobic surface: 537.164	Hydrophilic surface: 110.079

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.