MMsINC Database Search


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MMsINC code: MMs00562105

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₄

SMILES:

Clc1cc(N2C(=O)C(NC(=O)CCCNC(=O)C)CC2=O)ccc1

InChI:

InChI=1/C16H18ClN3O4/c1-10(21)18-7-3-6-14(22)19-13-9-15(23)20(16(13)24)12-5-2-4-11(17)8-12/h2,4-5,8,13H,3,6-7,9H2,1H3,(H,18,21)(H,19,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6493 kcal/mol

Physical Properties
Molecular Weight: 351.79 g/mol	logS: -3.06953	SlogP: 1.0044	Reactive groups: 0

Topological Properties
Globularity: 0.0540489	Sterimol/B1: 3.08603	Sterimol/B2: 3.32796	Sterimol/B3: 5.27027
Sterimol/B4: 6.33297	Sterimol/L: 19.0828

Surface and Volume Properties
Accessible surface: 626.617	Positive charged surface: 349.658	Negative charged surface: 276.959	Volume: 314.125
Hydrophobic surface: 458.84	Hydrophilic surface: 167.777

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.