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MMsINC code: MMs00568209

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1cc(ccc1)C(NC(=O)c1ccc(OC)cc1)CC(O)=O

InChI:

InChI=1/C17H16ClNO4/c1-23-14-7-5-11(6-8-14)17(22)19-15(10-16(20)21)12-3-2-4-13(18)9-12/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2308 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -3.96134	SlogP: 3.3899	Reactive groups: 0

Topological Properties
Globularity: 0.134741	Sterimol/B1: 3.85965	Sterimol/B2: 4.96825	Sterimol/B3: 5.30774
Sterimol/B4: 6.85717	Sterimol/L: 15.3942

Surface and Volume Properties
Accessible surface: 572.597	Positive charged surface: 312.635	Negative charged surface: 259.962	Volume: 302.5
Hydrophobic surface: 446.183	Hydrophilic surface: 126.414

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

MMs00568210
CHEMBLOCK-ZINC04653992