MMsINC Database Search


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MMsINC code: MMs03277320

Type: Neutral
Formula: C₁₆H₂₁Cl₂NO

SMILES:

Clc1cc(ccc1Cl)\C=C\C(=O)NC(CCCCC)C

InChI:

InChI=1/C16H21Cl2NO/c1-3-4-5-6-12(2)19-16(20)10-8-13-7-9-14(17)15(18)11-13/h7-12H,3-6H2,1-2H3,(H,19,20)/b10-8+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2296 kcal/mol

Physical Properties
Molecular Weight: 314.256 g/mol	logS: -5.90726	SlogP: 5.0916	Reactive groups: 0

Topological Properties
Globularity: 0.0551371	Sterimol/B1: 2.41099	Sterimol/B2: 3.14793	Sterimol/B3: 4.60401
Sterimol/B4: 8.2182	Sterimol/L: 17.9335

Surface and Volume Properties
Accessible surface: 600.981	Positive charged surface: 322.624	Negative charged surface: 278.356	Volume: 304.625
Hydrophobic surface: 518.981	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.