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MMsINC code: MMs02836494

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄

SMILES:

ClC1=C(Nc2cc(ccc2)C(OCCC)=O)C(=O)N(C1=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H21ClN2O4/c1-4-10-29-22(28)15-6-5-7-16(12-15)24-19-18(23)20(26)25(21(19)27)17-9-8-13(2)14(3)11-17/h5-9,11-12,24H,4,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.166 kcal/mol

Physical Properties
Molecular Weight: 412.873 g/mol	logS: -6.86868	SlogP: 4.41484	Reactive groups: 1

Topological Properties
Globularity: 0.0711193	Sterimol/B1: 2.07786	Sterimol/B2: 3.98124	Sterimol/B3: 4.60433
Sterimol/B4: 10.6875	Sterimol/L: 16.9917

Surface and Volume Properties
Accessible surface: 700.646	Positive charged surface: 387.086	Negative charged surface: 313.56	Volume: 380
Hydrophobic surface: 566.486	Hydrophilic surface: 134.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.