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MMsINC code: MMs01936368

Type: Ionized
Formula: C₁₈H₂₄ClN₂O₄+

SMILES:

Clc1cc2c(OC(=O)C(CC(=O)NCCC[NH+](C)C)=C2C)cc1OC

InChI:

InChI=1/C18H23ClN2O4/c1-11-12-8-14(19)16(24-4)10-15(12)25-18(23)13(11)9-17(22)20-6-5-7-21(2)3/h8,10H,5-7,9H2,1-4H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0584 kcal/mol

Physical Properties
Molecular Weight: 367.853 g/mol	logS: -4.02542	SlogP: 1.082	Reactive groups: 0

Topological Properties
Globularity: 0.0311622	Sterimol/B1: 2.13963	Sterimol/B2: 3.41747	Sterimol/B3: 3.99064
Sterimol/B4: 7.51595	Sterimol/L: 20.0423

Surface and Volume Properties
Accessible surface: 645.075	Positive charged surface: 471.891	Negative charged surface: 173.183	Volume: 347.5
Hydrophobic surface: 501.769	Hydrophilic surface: 143.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs01936367
IBS-ZINC05271210