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MMsINC code: MMs00473620

Type: Ionized
Formula: C₁₈H₂₃N₂O₅-

SMILES:

O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)NCCC(=O)[O-])cccc2

InChI:

InChI=1/C18H24N2O5/c1-18(2,3)25-17(24)20-11-13-7-5-4-6-12(13)10-14(20)16(23)19-9-8-15(21)22/h4-7,14H,8-11H2,1-3H3,(H,19,23)(H,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.747 kcal/mol

Physical Properties
Molecular Weight: 347.391 g/mol	logS: -2.97812	SlogP: 0.87097	Reactive groups: 0

Topological Properties
Globularity: 0.0960682	Sterimol/B1: 2.43022	Sterimol/B2: 3.16763	Sterimol/B3: 4.07205
Sterimol/B4: 11.3195	Sterimol/L: 15.2922

Surface and Volume Properties
Accessible surface: 625.289	Positive charged surface: 384.639	Negative charged surface: 240.649	Volume: 332.875
Hydrophobic surface: 425.018	Hydrophilic surface: 200.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00473619
AURORAFEINCHEMIE-ZINC05306144