MMsINC Database Search


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MMsINC code: MMs03509039

Type: Neutral
Formula: C₁₉H₂₇Cl₂NO

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)N(CCCCC)CCCCC

InChI:

InChI=1/C19H27Cl2NO/c1-3-5-7-13-22(14-8-6-4-2)19(23)12-10-16-9-11-17(20)15-18(16)21/h9-12,15H,3-8,13-14H2,1-2H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1449 kcal/mol

Physical Properties
Molecular Weight: 356.337 g/mol	logS: -6.51826	SlogP: 6.2156	Reactive groups: 0

Topological Properties
Globularity: 0.0532273	Sterimol/B1: 2.87572	Sterimol/B2: 3.86754	Sterimol/B3: 5.49927
Sterimol/B4: 8.88764	Sterimol/L: 18.9005

Surface and Volume Properties
Accessible surface: 678.473	Positive charged surface: 388.06	Negative charged surface: 290.413	Volume: 358.125
Hydrophobic surface: 604.271	Hydrophilic surface: 74.202

Pharmacophoric Properties
Hydrogen bond donors: 0	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.