MMsINC Database Search


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MMsINC code: MMs02836604

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄

SMILES:

ClC1=C(Nc2cccc(C)c2C)C(=O)N(C1=O)c1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C21H19ClN2O4/c1-4-28-21(27)14-8-6-9-15(11-14)24-19(25)17(22)18(20(24)26)23-16-10-5-7-12(2)13(16)3/h5-11,23H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.825 kcal/mol

Physical Properties
Molecular Weight: 398.846 g/mol	logS: -6.35346	SlogP: 4.02474	Reactive groups: 1

Topological Properties
Globularity: 0.0317908	Sterimol/B1: 3.48418	Sterimol/B2: 3.72104	Sterimol/B3: 3.78832
Sterimol/B4: 6.4681	Sterimol/L: 20.7828

Surface and Volume Properties
Accessible surface: 666	Positive charged surface: 357.805	Negative charged surface: 308.196	Volume: 364.25
Hydrophobic surface: 539.833	Hydrophilic surface: 126.167

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.