MMsINC Database Search


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MMsINC code: MMs01774043

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₄

SMILES:

Clc1ccc(cc1)C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)N1CCOCC1

InChI:

InChI=1/C21H21ClN2O4/c1-27-18-8-2-15(3-9-18)14-19(21(26)24-10-12-28-13-11-24)23-20(25)16-4-6-17(22)7-5-16/h2-9,14H,10-13H2,1H3,(H,23,25)/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.716 kcal/mol

Physical Properties
Molecular Weight: 400.862 g/mol	logS: -5.01301	SlogP: 2.9783	Reactive groups: 0

Topological Properties
Globularity: 0.0871259	Sterimol/B1: 2.56045	Sterimol/B2: 3.69371	Sterimol/B3: 4.64896
Sterimol/B4: 11.4185	Sterimol/L: 16.3189

Surface and Volume Properties
Accessible surface: 649.851	Positive charged surface: 403.552	Negative charged surface: 246.298	Volume: 368.5
Hydrophobic surface: 581.256	Hydrophilic surface: 68.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.