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MMsINC code: MMs02729379

Type: Ionized
Formula: C₁₉H₂₃N₂O₅-

SMILES:

O=C1N(CCC(=O)[O-])C(=O)c2c1cc(NC(=O)C(CCC)CCC)cc2

InChI:

InChI=1/C19H24N2O5/c1-3-5-12(6-4-2)17(24)20-13-7-8-14-15(11-13)19(26)21(18(14)25)10-9-16(22)23/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,20,24)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4121 kcal/mol

Physical Properties
Molecular Weight: 359.402 g/mol	logS: -4.74681	SlogP: 1.5775	Reactive groups: 0

Topological Properties
Globularity: 0.0518532	Sterimol/B1: 2.55113	Sterimol/B2: 3.51467	Sterimol/B3: 4.5299
Sterimol/B4: 6.94407	Sterimol/L: 20.1953

Surface and Volume Properties
Accessible surface: 647.446	Positive charged surface: 391.127	Negative charged surface: 256.318	Volume: 342.875
Hydrophobic surface: 397.333	Hydrophilic surface: 250.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02729378
PUBCHEM-ZINC00692856