MMsINC Database Search


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MMsINC code: MMs02690865

Type: Neutral
Formula: C₁₆H₂₁Cl₂NO

SMILES:

Clc1cc(ccc1Cl)CNC(=O)CCC1CCCCC1

InChI:

InChI=1/C16H21Cl2NO/c17-14-8-6-13(10-15(14)18)11-19-16(20)9-7-12-4-2-1-3-5-12/h6,8,10,12H,1-5,7,9,11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0115 kcal/mol

Physical Properties
Molecular Weight: 314.256 g/mol	logS: -6.198	SlogP: 5.2365	Reactive groups: 0

Topological Properties
Globularity: 0.0505135	Sterimol/B1: 2.79022	Sterimol/B2: 2.83495	Sterimol/B3: 4.2652
Sterimol/B4: 5.59696	Sterimol/L: 18.0887

Surface and Volume Properties
Accessible surface: 572.227	Positive charged surface: 338.817	Negative charged surface: 233.41	Volume: 297.375
Hydrophobic surface: 519.879	Hydrophilic surface: 52.348

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.