MMsINC Database Search


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MMsINC code: MMs02836497

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.832 kcal/mol

Physical Properties
Molecular Weight: 398.846 g/mol	logS: -6.5202	SlogP: 4.10482	Reactive groups: 1

Topological Properties
Globularity: 0.0337606	Sterimol/B1: 3.26599	Sterimol/B2: 4.06771	Sterimol/B3: 4.58882
Sterimol/B4: 6.70185	Sterimol/L: 20.7489

Surface and Volume Properties
Accessible surface: 664.61	Positive charged surface: 352.971	Negative charged surface: 311.638	Volume: 363.25
Hydrophobic surface: 521.923	Hydrophilic surface: 142.687

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.