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MMsINC code: MMs01665438

Type: Ionized
Formula: C₂₂H₂₄ClN₂O₄+

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)C[NH+]2CCC(CC2)C(OC)=O)cc1

InChI:

InChI=1/C22H23ClN2O4/c1-29-22(28)16-9-11-25(12-10-16)14-20(26)24-19-8-7-17(23)13-18(19)21(27)15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7424 kcal/mol

Physical Properties
Molecular Weight: 415.897 g/mol	logS: -4.9846	SlogP: 1.9774	Reactive groups: 0

Topological Properties
Globularity: 0.0654805	Sterimol/B1: 2.48729	Sterimol/B2: 4.76696	Sterimol/B3: 6.28024
Sterimol/B4: 6.58988	Sterimol/L: 20.3235

Surface and Volume Properties
Accessible surface: 708.575	Positive charged surface: 443.086	Negative charged surface: 265.49	Volume: 390.25
Hydrophobic surface: 599.29	Hydrophilic surface: 109.285

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

search links for this molecule:

Parent related molecule:

MMs01665437
ENAMINE-ZINC06509070