MMsINC Database Search


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MMsINC code: MMs02837134

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄

SMILES:

ClC1=C(Nc2ccccc2CC)C(=O)N(C1=O)c1cc(ccc1)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.276 kcal/mol

Physical Properties
Molecular Weight: 398.846 g/mol	logS: -6.39476	SlogP: 3.97027	Reactive groups: 1

Topological Properties
Globularity: 0.0330367	Sterimol/B1: 3.14804	Sterimol/B2: 3.79434	Sterimol/B3: 3.85338
Sterimol/B4: 6.4556	Sterimol/L: 19.8959

Surface and Volume Properties
Accessible surface: 660.728	Positive charged surface: 356.285	Negative charged surface: 304.443	Volume: 362
Hydrophobic surface: 514.009	Hydrophilic surface: 146.719

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.