MMsINC Database Search


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MMsINC code: MMs01369888

Type: Neutral
Formula: C₁₃H₁₅ClN₂O₂

SMILES:

Clc1ccccc1C(=O)N1CCN(CC1)C(=O)C

InChI:

InChI=1/C13H15ClN2O2/c1-10(17)15-6-8-16(9-7-15)13(18)11-4-2-3-5-12(11)14/h2-5H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6876 kcal/mol

Physical Properties
Molecular Weight: 266.728 g/mol	logS: -2.38209	SlogP: 1.6443	Reactive groups: 0

Topological Properties
Globularity: 0.112589	Sterimol/B1: 2.0138	Sterimol/B2: 3.77852	Sterimol/B3: 3.80046
Sterimol/B4: 6.25245	Sterimol/L: 13.3508

Surface and Volume Properties
Accessible surface: 462.71	Positive charged surface: 273.194	Negative charged surface: 189.516	Volume: 244.625
Hydrophobic surface: 399.006	Hydrophilic surface: 63.704

Pharmacophoric Properties
Hydrogen bond donors: 0	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.