MMsINC Database Search


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MMsINC code: MMs00731137

Type: Neutral
Formula: C₁₇H₁₇BrClNO₂

SMILES:

Brc1cc(Cl)c(OCC(=O)NCCCc2ccccc2)cc1

InChI:

InChI=1/C17H17BrClNO2/c18-14-8-9-16(15(19)11-14)22-12-17(21)20-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1989 kcal/mol

Physical Properties
Molecular Weight: 382.685 g/mol	logS: -5.46365	SlogP: 4.23027	Reactive groups: 0

Topological Properties
Globularity: 0.0303828	Sterimol/B1: 3.05325	Sterimol/B2: 3.61707	Sterimol/B3: 3.62013
Sterimol/B4: 6.05584	Sterimol/L: 20.6618

Surface and Volume Properties
Accessible surface: 627.067	Positive charged surface: 302.405	Negative charged surface: 324.662	Volume: 324
Hydrophobic surface: 572.295	Hydrophilic surface: 54.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.