MMsINC Database Search


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MMsINC code: MMs01521949

Type: Neutral
Formula: C₁₂H₁₃ClN₂O₃

SMILES:

Clc1cc(OCC(=O)NC(=O)NCC=C)ccc1

InChI:

InChI=1/C12H13ClN2O3/c1-2-6-14-12(17)15-11(16)8-18-10-5-3-4-9(13)7-10/h2-5,7H,1,6,8H2,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3908 kcal/mol

Physical Properties
Molecular Weight: 268.7 g/mol	logS: -3.06688	SlogP: 1.7306	Reactive groups: 0

Topological Properties
Globularity: 0.0114342	Sterimol/B1: 2.25329	Sterimol/B2: 3.2374	Sterimol/B3: 4.36127
Sterimol/B4: 4.67029	Sterimol/L: 17.8531

Surface and Volume Properties
Accessible surface: 519.71	Positive charged surface: 277.632	Negative charged surface: 242.079	Volume: 242.625
Hydrophobic surface: 342.016	Hydrophilic surface: 177.694

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.