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MMsINC code: MMs00568278

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1cc(ccc1)C(NC(=O)Nc1ccccc1)CC(O)=O

InChI:

InChI=1/C16H15ClN2O3/c17-12-6-4-5-11(9-12)14(10-15(20)21)19-16(22)18-13-7-2-1-3-8-13/h1-9,14H,10H2,(H,20,21)(H2,18,19,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8516 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -3.80814	SlogP: 3.773	Reactive groups: 0

Topological Properties
Globularity: 0.107125	Sterimol/B1: 3.24873	Sterimol/B2: 4.47191	Sterimol/B3: 5.47139
Sterimol/B4: 7.47462	Sterimol/L: 13.4753

Surface and Volume Properties
Accessible surface: 556.008	Positive charged surface: 285.418	Negative charged surface: 270.59	Volume: 288.25
Hydrophobic surface: 422.012	Hydrophilic surface: 133.996

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00568279
CHEMBLOCK-ZINC04654088