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MMsINC code: MMs02836514

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄

SMILES:

ClC1=C(Nc2cc(ccc2)C(OCCCC)=O)C(=O)N(C1=O)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.147 kcal/mol

Physical Properties
Molecular Weight: 412.873 g/mol	logS: -6.90998	SlogP: 4.49652	Reactive groups: 1

Topological Properties
Globularity: 0.0576223	Sterimol/B1: 2.70771	Sterimol/B2: 4.52756	Sterimol/B3: 4.53617
Sterimol/B4: 9.57451	Sterimol/L: 18.1448

Surface and Volume Properties
Accessible surface: 708.059	Positive charged surface: 400.719	Negative charged surface: 307.34	Volume: 381
Hydrophobic surface: 578.209	Hydrophilic surface: 129.85

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.