MMsINC Database Search


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MMsINC code: MMs00446344

Type: Neutral
Formula: C₁₆H₂₁ClN₂O₄

SMILES:

Clc1ccc(NC(=O)C2N(CC(O)C2)C(OCC(C)C)=O)cc1

InChI:

InChI=1/C16H21ClN2O4/c1-10(2)9-23-16(22)19-8-13(20)7-14(19)15(21)18-12-5-3-11(17)4-6-12/h3-6,10,13-14,20H,7-9H2,1-2H3,(H,18,21)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2168 kcal/mol

Physical Properties
Molecular Weight: 340.807 g/mol	logS: -3.34348	SlogP: 2.5063	Reactive groups: 0

Topological Properties
Globularity: 0.0637087	Sterimol/B1: 3.26627	Sterimol/B2: 3.70629	Sterimol/B3: 5.32126
Sterimol/B4: 5.79783	Sterimol/L: 17.3201

Surface and Volume Properties
Accessible surface: 606.569	Positive charged surface: 370.274	Negative charged surface: 236.295	Volume: 314.125
Hydrophobic surface: 453.105	Hydrophilic surface: 153.464

Pharmacophoric Properties
Hydrogen bond donors: 2	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.