MMsINC Database Search


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MMsINC code: MMs02351767

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO

SMILES:

ClCCN(CCCl)c1ccc(cc1)CC=O

InChI:

InChI=1/C12H15Cl2NO/c13-6-8-15(9-7-14)12-3-1-11(2-4-12)5-10-16/h1-4,10H,5-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3385 kcal/mol

Physical Properties
Molecular Weight: 260.164 g/mol	logS: -2.91043	SlogP: 2.71197	Reactive groups: 1

Topological Properties
Globularity: 0.0921452	Sterimol/B1: 3.00371	Sterimol/B2: 3.07789	Sterimol/B3: 4.22116
Sterimol/B4: 7.00517	Sterimol/L: 12.9595

Surface and Volume Properties
Accessible surface: 477.692	Positive charged surface: 247.909	Negative charged surface: 229.783	Volume: 240.5
Hydrophobic surface: 263.806	Hydrophilic surface: 213.886

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.