MMsINC Database Search


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MMsINC code: MMs03509245

Type: Neutral
Formula: C₁₆H₂₂ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)NC(CCCCC)C

InChI:

InChI=1/C16H22ClNO/c1-3-4-5-6-13(2)18-16(19)12-9-14-7-10-15(17)11-8-14/h7-13H,3-6H2,1-2H3,(H,18,19)/b12-9+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2166 kcal/mol

Physical Properties
Molecular Weight: 279.811 g/mol	logS: -5.17297	SlogP: 4.4382	Reactive groups: 0

Topological Properties
Globularity: 0.0521184	Sterimol/B1: 2.4213	Sterimol/B2: 3.17083	Sterimol/B3: 3.58594
Sterimol/B4: 8.21714	Sterimol/L: 17.9242

Surface and Volume Properties
Accessible surface: 581.081	Positive charged surface: 337.956	Negative charged surface: 243.125	Volume: 289.375
Hydrophobic surface: 499.081	Hydrophilic surface: 82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.