MMsINC Database Search


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MMsINC code: MMs00846561

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)Nc2ccc(cc2)C(=O)C)c1C)CC

InChI:

InChI=1/C18H20N2O4/c1-5-24-18(23)16-10(2)15(11(3)19-16)17(22)20-14-8-6-13(7-9-14)12(4)21/h6-9,19H,5H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4711 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.44608	SlogP: 3.26314	Reactive groups: 0

Topological Properties
Globularity: 0.0311373	Sterimol/B1: 2.77906	Sterimol/B2: 3.76386	Sterimol/B3: 3.90221
Sterimol/B4: 5.47116	Sterimol/L: 20.4569

Surface and Volume Properties
Accessible surface: 614.655	Positive charged surface: 377.288	Negative charged surface: 237.366	Volume: 317.375
Hydrophobic surface: 447.604	Hydrophilic surface: 167.051

Pharmacophoric Properties
Hydrogen bond donors: 2	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.