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MMsINC code: MMs01430495

Type: Neutral
Formula: C₁₈H₂₆ClN₂O₃+

SMILES:

Clc1ccc(cc1)COCC(O)C[NH+]1CCN(CC1)C(=O)C1CC1

InChI:

InChI=1/C18H25ClN2O3/c19-16-5-1-14(2-6-16)12-24-13-17(22)11-20-7-9-21(10-8-20)18(23)15-3-4-15/h1-2,5-6,15,17,22H,3-4,7-13H2/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0329 kcal/mol

Physical Properties
Molecular Weight: 353.87 g/mol	logS: -2.43061	SlogP: 0.621	Reactive groups: 0

Topological Properties
Globularity: 0.0444808	Sterimol/B1: 3.49146	Sterimol/B2: 3.75054	Sterimol/B3: 3.83868
Sterimol/B4: 5.35896	Sterimol/L: 20.3918

Surface and Volume Properties
Accessible surface: 643.018	Positive charged surface: 434.258	Negative charged surface: 208.76	Volume: 346.5
Hydrophobic surface: 524.237	Hydrophilic surface: 118.781

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01430496
ENAMINE-ZINC03418591