MMsINC Database Search


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MMsINC code: MMs00675203

Type: Neutral
Formula: C₁₅H₁₃BrClNO₂

SMILES:

Brc1cc(C)c(NC(=O)c2cc(Cl)c(OC)cc2)cc1

InChI:

InChI=1/C15H13BrClNO2/c1-9-7-11(16)4-5-13(9)18-15(19)10-3-6-14(20-2)12(17)8-10/h3-8H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2246 kcal/mol

Physical Properties
Molecular Weight: 354.631 g/mol	logS: -5.3904	SlogP: 4.67182	Reactive groups: 0

Topological Properties
Globularity: 0.0147641	Sterimol/B1: 2.17416	Sterimol/B2: 2.82906	Sterimol/B3: 3.33812
Sterimol/B4: 6.60544	Sterimol/L: 17.7889

Surface and Volume Properties
Accessible surface: 542.349	Positive charged surface: 252.666	Negative charged surface: 289.683	Volume: 286.5
Hydrophobic surface: 508.41	Hydrophilic surface: 33.939

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.