MMsINC Database Search


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MMsINC code: MMs00178205

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1ccccc1-c1onc(c1)C(=O)NC1CCCC1

InChI:

InChI=1/C15H15ClN2O2/c16-12-8-4-3-7-11(12)14-9-13(18-20-14)15(19)17-10-5-1-2-6-10/h3-4,7-10H,1-2,5-6H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0846 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -4.41567	SlogP: 3.6674	Reactive groups: 0

Topological Properties
Globularity: 0.0332926	Sterimol/B1: 2.4668	Sterimol/B2: 3.20211	Sterimol/B3: 3.57119
Sterimol/B4: 6.15619	Sterimol/L: 17.1444

Surface and Volume Properties
Accessible surface: 528.003	Positive charged surface: 291.501	Negative charged surface: 236.502	Volume: 266.5
Hydrophobic surface: 456.023	Hydrophilic surface: 71.98

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.