MMsINC Database Search


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MMsINC code: MMs00503671

Type: Neutral
Formula: C₁₅H₁₄BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1cc(C)c(O)cc1C

InChI:

InChI=1/C15H14BrNO2/c1-9-8-14(18)10(2)7-13(9)17-15(19)11-3-5-12(16)6-4-11/h3-8,18H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.829 kcal/mol

Physical Properties
Molecular Weight: 320.186 g/mol	logS: -4.40425	SlogP: 4.02384	Reactive groups: 0

Topological Properties
Globularity: 0.0256608	Sterimol/B1: 2.10645	Sterimol/B2: 2.17693	Sterimol/B3: 3.0028
Sterimol/B4: 7.20327	Sterimol/L: 16.3328

Surface and Volume Properties
Accessible surface: 515.115	Positive charged surface: 251.569	Negative charged surface: 263.546	Volume: 269.375
Hydrophobic surface: 438.125	Hydrophilic surface: 76.99

Pharmacophoric Properties
Hydrogen bond donors: 2	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.