MMsINC Database Search


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MMsINC code: MMs00567584

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₄

SMILES:

Clc1cc(ccc1Cl)C(=O)NC(CC(OCC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H19Cl2NO4/c1-3-26-18(23)11-17(12-4-7-14(25-2)8-5-12)22-19(24)13-6-9-15(20)16(21)10-13/h4-10,17H,3,11H2,1-2H3,(H,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3444 kcal/mol

Physical Properties
Molecular Weight: 396.27 g/mol	logS: -5.43517	SlogP: 4.5218	Reactive groups: 1

Topological Properties
Globularity: 0.0791215	Sterimol/B1: 2.40334	Sterimol/B2: 2.54538	Sterimol/B3: 5.00482
Sterimol/B4: 11.4065	Sterimol/L: 17.5109

Surface and Volume Properties
Accessible surface: 664.141	Positive charged surface: 363.209	Negative charged surface: 300.931	Volume: 351.5
Hydrophobic surface: 572.758	Hydrophilic surface: 91.383

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.