MMsINC Database Search


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MMsINC code: MMs00714139

Type: Neutral
Formula: C₁₆H₂₁Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NC(CC(C)C)C(OC)=O)C

InChI:

InChI=1/C16H21Cl2NO4/c1-9(2)7-13(16(21)22-4)19-15(20)10(3)23-14-6-5-11(17)8-12(14)18/h5-6,8-10,13H,7H2,1-4H3,(H,19,20)/t10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1077 kcal/mol

Physical Properties
Molecular Weight: 362.253 g/mol	logS: -5.37121	SlogP: 3.4646	Reactive groups: 0

Topological Properties
Globularity: 0.0747562	Sterimol/B1: 2.91089	Sterimol/B2: 3.022	Sterimol/B3: 4.50646
Sterimol/B4: 7.00164	Sterimol/L: 17.6272

Surface and Volume Properties
Accessible surface: 622.789	Positive charged surface: 343.568	Negative charged surface: 279.22	Volume: 326.875
Hydrophobic surface: 499.427	Hydrophilic surface: 123.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.