MMsINC Database Search


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MMsINC code: MMs00620138

Type: Neutral
Formula: C₁₆H₂₁Cl₂NO

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)NC(C(C)C)C(C)C

InChI:

InChI=1/C16H21Cl2NO/c1-10(2)16(11(3)4)19-15(20)8-6-12-5-7-13(17)9-14(12)18/h5-11,16H,1-4H3,(H,19,20)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3475 kcal/mol

Physical Properties
Molecular Weight: 314.256 g/mol	logS: -4.96691	SlogP: 4.8034	Reactive groups: 0

Topological Properties
Globularity: 0.0882547	Sterimol/B1: 2.35775	Sterimol/B2: 3.92998	Sterimol/B3: 4.22133
Sterimol/B4: 7.1583	Sterimol/L: 16.9203

Surface and Volume Properties
Accessible surface: 561.51	Positive charged surface: 274.656	Negative charged surface: 286.854	Volume: 302.875
Hydrophobic surface: 465.677	Hydrophilic surface: 95.833

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.