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MMsINC code: MMs02835931

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄

SMILES:

ClC1=C(Nc2ccccc2)C(=O)N(C1=O)c1cc(ccc1)C(OCCCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.205 kcal/mol

Physical Properties
Molecular Weight: 398.846 g/mol	logS: -6.43606	SlogP: 4.1881	Reactive groups: 1

Topological Properties
Globularity: 0.0250917	Sterimol/B1: 3.42211	Sterimol/B2: 3.62521	Sterimol/B3: 3.77351
Sterimol/B4: 6.6374	Sterimol/L: 22.2427

Surface and Volume Properties
Accessible surface: 675.224	Positive charged surface: 369.077	Negative charged surface: 306.147	Volume: 363.5
Hydrophobic surface: 541.424	Hydrophilic surface: 133.8

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.