MMsINC Database Search


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MMsINC code: MMs02702138

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1cccc(NC(=O)c2occc2)c1N1CCCCC1

InChI:

InChI=1/C16H17ClN2O2/c17-12-6-4-7-13(15(12)19-9-2-1-3-10-19)18-16(20)14-8-5-11-21-14/h4-8,11H,1-3,9-10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.313 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -4.52229	SlogP: 4.1756	Reactive groups: 0

Topological Properties
Globularity: 0.0938055	Sterimol/B1: 2.51724	Sterimol/B2: 3.41088	Sterimol/B3: 3.92236
Sterimol/B4: 8.73665	Sterimol/L: 13.7632

Surface and Volume Properties
Accessible surface: 528.619	Positive charged surface: 304.04	Negative charged surface: 224.58	Volume: 281.875
Hydrophobic surface: 476.776	Hydrophilic surface: 51.843

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