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MMsINC code: MMs02837151

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄

SMILES:

ClC1=C(Nc2ccc(cc2)CC)C(=O)N(C1=O)c1cc(ccc1)C(OC(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.598 kcal/mol

Physical Properties
Molecular Weight: 412.873 g/mol	logS: -7.03542	SlogP: 4.35877	Reactive groups: 1

Topological Properties
Globularity: 0.040961	Sterimol/B1: 2.24724	Sterimol/B2: 3.81454	Sterimol/B3: 3.8536
Sterimol/B4: 9.26882	Sterimol/L: 20.2594

Surface and Volume Properties
Accessible surface: 697.286	Positive charged surface: 380.284	Negative charged surface: 317.002	Volume: 380
Hydrophobic surface: 527.633	Hydrophilic surface: 169.653

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.