MMsINC Database Search


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MMsINC code: MMs01291005

Type: Neutral
Formula: C₁₅H₁₃BrClNO₂

SMILES:

Brc1ccccc1C(=O)NCCOc1ccc(Cl)cc1

InChI:

InChI=1/C15H13BrClNO2/c16-14-4-2-1-3-13(14)15(19)18-9-10-20-12-7-5-11(17)6-8-12/h1-8H,9-10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4961 kcal/mol

Physical Properties
Molecular Weight: 354.631 g/mol	logS: -5.20041	SlogP: 3.9113	Reactive groups: 0

Topological Properties
Globularity: 0.0469948	Sterimol/B1: 2.44562	Sterimol/B2: 2.53542	Sterimol/B3: 4.14766
Sterimol/B4: 6.51187	Sterimol/L: 17.1483

Surface and Volume Properties
Accessible surface: 555.117	Positive charged surface: 252.344	Negative charged surface: 302.772	Volume: 286.75
Hydrophobic surface: 524.985	Hydrophilic surface: 30.132

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.