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MMsINC code: MMs02836613

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄

SMILES:

ClC1=C(Nc2ccccc2C)C(=O)N(C1=O)c1cc(ccc1)C(OCCC)=O

InChI:

InChI=1/C21H19ClN2O4/c1-3-11-28-21(27)14-8-6-9-15(12-14)24-19(25)17(22)18(20(24)26)23-16-10-5-4-7-13(16)2/h4-10,12,23H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.076 kcal/mol

Physical Properties
Molecular Weight: 398.846 g/mol	logS: -6.08131	SlogP: 4.10642	Reactive groups: 1

Topological Properties
Globularity: 0.0308383	Sterimol/B1: 3.25447	Sterimol/B2: 3.94144	Sterimol/B3: 4.56925
Sterimol/B4: 5.64739	Sterimol/L: 20.9969

Surface and Volume Properties
Accessible surface: 670.868	Positive charged surface: 361.345	Negative charged surface: 309.524	Volume: 365
Hydrophobic surface: 545.974	Hydrophilic surface: 124.894

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.