MMsINC Database Search


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MMsINC code: MMs02461243

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₃

SMILES:

Clc1ccc(N2C(=O)C(NC(=O)C)CC2=O)cc1

InChI:

InChI=1/C12H11ClN2O3/c1-7(16)14-10-6-11(17)15(12(10)18)9-4-2-8(13)3-5-9/h2-5,10H,6H2,1H3,(H,14,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7183 kcal/mol

Physical Properties
Molecular Weight: 266.684 g/mol	logS: -2.81327	SlogP: 1.108	Reactive groups: 0

Topological Properties
Globularity: 0.126286	Sterimol/B1: 2.45525	Sterimol/B2: 3.33599	Sterimol/B3: 4.04018
Sterimol/B4: 5.88389	Sterimol/L: 15.1285

Surface and Volume Properties
Accessible surface: 471.031	Positive charged surface: 228.302	Negative charged surface: 242.729	Volume: 229.625
Hydrophobic surface: 349.487	Hydrophilic surface: 121.544

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.