MMsINC Database Search


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MMsINC code: MMs03424284

Type: Neutral
Formula: C₁₆H₂₂ClNO₂

SMILES:

Clc1ccccc1\C=C/C(=O)NCCCOCCCC

InChI:

InChI=1/C16H22ClNO2/c1-2-3-12-20-13-6-11-18-16(19)10-9-14-7-4-5-8-15(14)17/h4-5,7-10H,2-3,6,11-13H2,1H3,(H,18,19)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7241 kcal/mol

Physical Properties
Molecular Weight: 295.81 g/mol	logS: -4.15973	SlogP: 3.6762	Reactive groups: 0

Topological Properties
Globularity: 0.0229856	Sterimol/B1: 3.06191	Sterimol/B2: 3.86611	Sterimol/B3: 4.69021
Sterimol/B4: 4.73194	Sterimol/L: 19.8168

Surface and Volume Properties
Accessible surface: 603.124	Positive charged surface: 401.337	Negative charged surface: 201.788	Volume: 301.375
Hydrophobic surface: 543.002	Hydrophilic surface: 60.122

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.