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ASINEX-ZINC04535361

MMsINC code: MMs00349133

Type: Ionized
Formula: C₁₆H₁₅ClN₃O₅-

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NC(CCC(=O)N)C(=O)[O-]

InChI:

InChI=1/C16H16ClN3O5/c1-8-13(14(20-25-8)9-4-2-3-5-10(9)17)15(22)19-11(16(23)24)6-7-12(18)21/h2-5,11H,6-7H2,1H3,(H2,18,21)(H,19,22)(H,23,24)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8434 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 364.765 g/mol	logS: -4.23876	SlogP: 0.41722	Reactive groups: 0

Topological Properties
Globularity: 0.107959	Sterimol/B1: 2.47734	Sterimol/B2: 3.58561	Sterimol/B3: 5.04745
Sterimol/B4: 9.72821	Sterimol/L: 14.5438

Surface and Volume Properties
Accessible surface: 567.01	Positive charged surface: 280.105	Negative charged surface: 286.906	Volume: 313.625
Hydrophobic surface: 350.483	Hydrophilic surface: 216.527

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00349132
ASINEX-ZINC04535361