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MMsINC code: MMs02756333

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

O=C1N(CCC(O)=O)C(=O)c2c1cc(NC(=O)C(CC)CC)cc2

InChI:

InChI=1/C17H20N2O5/c1-3-10(4-2)15(22)18-11-5-6-12-13(9-11)17(24)19(16(12)23)8-7-14(20)21/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7678 kcal/mol

Physical Properties
Molecular Weight: 332.356 g/mol	logS: -3.45592	SlogP: 2.132	Reactive groups: 0

Topological Properties
Globularity: 0.0364948	Sterimol/B1: 2.8047	Sterimol/B2: 3.79662	Sterimol/B3: 4.62164
Sterimol/B4: 5.8482	Sterimol/L: 18.123

Surface and Volume Properties
Accessible surface: 588.673	Positive charged surface: 364.994	Negative charged surface: 223.68	Volume: 306.375
Hydrophobic surface: 339.686	Hydrophilic surface: 248.987

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02756334
PUBCHEM-ZINC01010683