MMsINC Database Search


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MMsINC code: MMs00846553

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O(C)c1ccccc1NC(=O)c1c(C)c([nH]c1C)C(OCC)=O

InChI:

InChI=1/C17H20N2O4/c1-5-23-17(21)15-10(2)14(11(3)18-15)16(20)19-12-8-6-7-9-13(12)22-4/h6-9,18H,5H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2853 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.18419	SlogP: 3.06914	Reactive groups: 0

Topological Properties
Globularity: 0.061383	Sterimol/B1: 3.02608	Sterimol/B2: 4.58317	Sterimol/B3: 4.64654
Sterimol/B4: 5.75934	Sterimol/L: 18.1917

Surface and Volume Properties
Accessible surface: 597.868	Positive charged surface: 406.53	Negative charged surface: 191.338	Volume: 307
Hydrophobic surface: 471.507	Hydrophilic surface: 126.361

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.