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MMsINC code: MMs01801031

Type: Ionized
Formula: C₁₈H₂₄ClN₂O₃+

SMILES:

Clc1cc(N2C(=O)C([NH+]3CCCCC3CCO)CC2=O)ccc1C

InChI:

InChI=1/C18H23ClN2O3/c1-12-5-6-14(10-15(12)19)21-17(23)11-16(18(21)24)20-8-3-2-4-13(20)7-9-22/h5-6,10,13,16,22H,2-4,7-9,11H2,1H3/p+1/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7473 kcal/mol

Physical Properties
Molecular Weight: 351.854 g/mol	logS: -3.42069	SlogP: 1.10012	Reactive groups: 0

Topological Properties
Globularity: 0.136948	Sterimol/B1: 3.21125	Sterimol/B2: 4.33828	Sterimol/B3: 5.59413
Sterimol/B4: 5.96976	Sterimol/L: 15.6817

Surface and Volume Properties
Accessible surface: 583.893	Positive charged surface: 365.493	Negative charged surface: 218.4	Volume: 332.875
Hydrophobic surface: 468.725	Hydrophilic surface: 115.168

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01801030
IBS-ZINC02202193