MMsINC Database Search


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MMsINC code: MMs00567944

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂

SMILES:

Clc1ccc(N2C(=O)C(NC3CC3)CC2=O)cc1

InChI:

InChI=1/C13H13ClN2O2/c14-8-1-5-10(6-2-8)16-12(17)7-11(13(16)18)15-9-3-4-9/h1-2,5-6,9,11,15H,3-4,7H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1947 kcal/mol

Physical Properties
Molecular Weight: 264.712 g/mol	logS: -2.95266	SlogP: 1.7239	Reactive groups: 0

Topological Properties
Globularity: 0.0683743	Sterimol/B1: 2.42168	Sterimol/B2: 3.01465	Sterimol/B3: 3.66904
Sterimol/B4: 5.75761	Sterimol/L: 15.3521

Surface and Volume Properties
Accessible surface: 482.818	Positive charged surface: 249.687	Negative charged surface: 233.132	Volume: 240
Hydrophobic surface: 366.873	Hydrophilic surface: 115.945

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.