MMsINC Database Search


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MMsINC code: MMs03641339

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)=34.6778 kcal/mol

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

Topological Properties
Globularity: 0.212344	Sterimol/B1: 3.50761	Sterimol/B2: 4.63581	Sterimol/B3: 4.9554
Sterimol/B4: 6.67627	Sterimol/L: 12.3844

Surface and Volume Properties
Accessible surface: 530.582	Positive charged surface: 303.357	Negative charged surface: 227.226	Volume: 296.875
Hydrophobic surface: 355.128	Hydrophilic surface: 175.454

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.