MMsINC Database Search


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MMsINC code: MMs00073955

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₄

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C16H17ClN2O4/c1-8(2)13(16(21)22)18-15(20)12-9(3)23-19-14(12)10-6-4-5-7-11(10)17/h4-8,13H,1-3H3,(H,18,20)(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8027 kcal/mol

Physical Properties
Molecular Weight: 336.775 g/mol	logS: -4.34681	SlogP: 3.14242	Reactive groups: 0

Topological Properties
Globularity: 0.135014	Sterimol/B1: 2.46429	Sterimol/B2: 4.01274	Sterimol/B3: 4.23086
Sterimol/B4: 9.33677	Sterimol/L: 12.7052

Surface and Volume Properties
Accessible surface: 540.282	Positive charged surface: 279.765	Negative charged surface: 260.517	Volume: 301.125
Hydrophobic surface: 388.24	Hydrophilic surface: 152.042

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00073956
ASINEX-ZINC00094941