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MMsINC code: MMs01725785

Type: Ionized
Formula: C₁₈H₂₅N₂O₄-

SMILES:

O=C(NC(CCC(=O)[O-])C(=O)N(CCC)CCC)c1ccccc1

InChI:

InChI=1/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8587 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -2.99553	SlogP: 0.9637	Reactive groups: 0

Topological Properties
Globularity: 0.276325	Sterimol/B1: 2.37578	Sterimol/B2: 4.31569	Sterimol/B3: 6.91076
Sterimol/B4: 9.33052	Sterimol/L: 15.4063

Surface and Volume Properties
Accessible surface: 625.337	Positive charged surface: 373.211	Negative charged surface: 252.126	Volume: 334.25
Hydrophobic surface: 436.68	Hydrophilic surface: 188.657

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:

MMs01725784
FDA-ZINC02033841