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MMsINC code: MMs01665437

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₄

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)CN2CCC(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.568 kcal/mol

Physical Properties
Molecular Weight: 414.889 g/mol	logS: -5.00899	SlogP: 3.3945	Reactive groups: 0

Topological Properties
Globularity: 0.067311	Sterimol/B1: 3.39863	Sterimol/B2: 4.67065	Sterimol/B3: 6.39274
Sterimol/B4: 6.43731	Sterimol/L: 17.2835

Surface and Volume Properties
Accessible surface: 691.039	Positive charged surface: 424.664	Negative charged surface: 266.375	Volume: 384
Hydrophobic surface: 600.305	Hydrophilic surface: 90.734

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01665438
ENAMINE-ZINC06509070