MMsINC Database Search


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MMsINC code: MMs01432077

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(C(=O)c1ccc(NC(=O)C)cc1)CC(=O)c1cc(C)c(cc1C)C

InChI:

InChI=1/C20H21NO4/c1-12-9-14(3)18(10-13(12)2)19(23)11-25-20(24)16-5-7-17(8-6-16)21-15(4)22/h5-10H,11H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.963 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -5.49707	SlogP: 3.60996	Reactive groups: 0

Topological Properties
Globularity: 0.00809895	Sterimol/B1: 2.54398	Sterimol/B2: 2.65671	Sterimol/B3: 4.41316
Sterimol/B4: 5.23598	Sterimol/L: 20.7563

Surface and Volume Properties
Accessible surface: 629.596	Positive charged surface: 377.096	Negative charged surface: 252.499	Volume: 332.25
Hydrophobic surface: 514.214	Hydrophilic surface: 115.382

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.