MMsINC Database Search


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MMsINC code: MMs00427982

Type: Neutral
Formula: C₁₁H₁₁ClN₂O₂

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)N)cc1

InChI:

InChI=1/C11H11ClN2O2/c12-8-1-3-9(4-2-8)14-6-7(11(13)16)5-10(14)15/h1-4,7H,5-6H2,(H2,13,16)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3421 kcal/mol

Physical Properties
Molecular Weight: 238.674 g/mol	logS: -2.28107	SlogP: 1.1782	Reactive groups: 0

Topological Properties
Globularity: 0.0282976	Sterimol/B1: 2.61524	Sterimol/B2: 3.06051	Sterimol/B3: 3.08692
Sterimol/B4: 5.0462	Sterimol/L: 14.6864

Surface and Volume Properties
Accessible surface: 423.284	Positive charged surface: 223.03	Negative charged surface: 200.253	Volume: 208.75
Hydrophobic surface: 287.61	Hydrophilic surface: 135.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.