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MMsINC code: MMs02059229

Type: Ionized
Formula: C₁₈H₂₇N₂O₄+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)C(C)(C)C)c1cc2OCOc2cc1

InChI:

InChI=1/C18H26N2O4/c1-18(2,3)17(21)19-11-14(20-6-8-22-9-7-20)13-4-5-15-16(10-13)24-12-23-15/h4-5,10,14H,6-9,11-12H2,1-3H3,(H,19,21)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1261 kcal/mol

Physical Properties
Molecular Weight: 335.424 g/mol	logS: -2.26376	SlogP: 0.6293	Reactive groups: 0

Topological Properties
Globularity: 0.128083	Sterimol/B1: 3.02595	Sterimol/B2: 3.88412	Sterimol/B3: 4.76634
Sterimol/B4: 8.4347	Sterimol/L: 14.2419

Surface and Volume Properties
Accessible surface: 572.497	Positive charged surface: 448.792	Negative charged surface: 123.704	Volume: 336.375
Hydrophobic surface: 421.97	Hydrophilic surface: 150.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs02059228
IFLAB-ZINC04568649