MMsINC Database Search


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MMsINC code: MMs00629265

Type: Neutral
Formula: C₁₅H₁₇Cl₂NO

SMILES:

Clc1cc(ccc1Cl)\C=C\C(=O)N1CCCCCC1

InChI:

InChI=1/C15H17Cl2NO/c16-13-7-5-12(11-14(13)17)6-8-15(19)18-9-3-1-2-4-10-18/h5-8,11H,1-4,9-10H2/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9011 kcal/mol

Physical Properties
Molecular Weight: 298.213 g/mol	logS: -4.35534	SlogP: 4.4092	Reactive groups: 0

Topological Properties
Globularity: 0.0606211	Sterimol/B1: 3.00568	Sterimol/B2: 3.00601	Sterimol/B3: 3.67914
Sterimol/B4: 6.40383	Sterimol/L: 15.4985

Surface and Volume Properties
Accessible surface: 519.206	Positive charged surface: 269.781	Negative charged surface: 249.426	Volume: 275.625
Hydrophobic surface: 486.048	Hydrophilic surface: 33.158

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.