MMsINC Database Search


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MMsINC code: MMs00305336

Type: Neutral
Formula: C₁₃H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)C(=O)N1CCCC1

InChI:

InChI=1/C13H15ClN2O2/c14-11-5-3-10(4-6-11)9-15-12(17)13(18)16-7-1-2-8-16/h3-6H,1-2,7-9H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9364 kcal/mol

Physical Properties
Molecular Weight: 266.728 g/mol	logS: -2.88426	SlogP: 1.845	Reactive groups: 0

Topological Properties
Globularity: 0.0611179	Sterimol/B1: 2.60517	Sterimol/B2: 2.86182	Sterimol/B3: 4.19121
Sterimol/B4: 4.78274	Sterimol/L: 16.8454

Surface and Volume Properties
Accessible surface: 502.049	Positive charged surface: 305.415	Negative charged surface: 196.633	Volume: 246
Hydrophobic surface: 419.789	Hydrophilic surface: 82.26

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