MMsINC Database Search


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MMsINC code: MMs00919743

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1onc(c1)C(=O)N1CCCCC1

InChI:

InChI=1/C15H15ClN2O2/c16-12-6-4-11(5-7-12)14-10-13(17-20-14)15(19)18-8-2-1-3-9-18/h4-7,10H,1-3,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3075 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -4.10791	SlogP: 3.6211	Reactive groups: 0

Topological Properties
Globularity: 0.0262133	Sterimol/B1: 2.75031	Sterimol/B2: 2.96684	Sterimol/B3: 3.24968
Sterimol/B4: 5.48779	Sterimol/L: 17.1718

Surface and Volume Properties
Accessible surface: 511.161	Positive charged surface: 287.266	Negative charged surface: 223.895	Volume: 263.125
Hydrophobic surface: 459.301	Hydrophilic surface: 51.86

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.