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MMsINC code: MMs03641340

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₃

SMILES:

Clc1cc(ccc1)C1NC(=O)NC(=C)C1C(OCC(C)C)=O

InChI:

InChI=1/C16H19ClN2O3/c1-9(2)8-22-15(20)13-10(3)18-16(21)19-14(13)11-5-4-6-12(17)7-11/h4-7,9,13-14H,3,8H2,1-2H3,(H2,18,19,21)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0761 kcal/mol

Physical Properties
Molecular Weight: 322.792 g/mol	logS: -3.71254	SlogP: 3.1185	Reactive groups: 1

Topological Properties
Globularity: 0.119759	Sterimol/B1: 2.97557	Sterimol/B2: 3.50118	Sterimol/B3: 4.75877
Sterimol/B4: 6.79743	Sterimol/L: 15.8177

Surface and Volume Properties
Accessible surface: 560.613	Positive charged surface: 321.703	Negative charged surface: 238.91	Volume: 297.375
Hydrophobic surface: 385.007	Hydrophilic surface: 175.606

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.