MMsINC Database Search


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MMsINC code: MMs02989659

Type: Neutral
Formula: C₁₅H₁₄BrNO₂

SMILES:

Brc1ccccc1C(=O)Nc1cc(C)c(O)cc1C

InChI:

InChI=1/C15H14BrNO2/c1-9-8-14(18)10(2)7-13(9)17-15(19)11-5-3-4-6-12(11)16/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)=84.1692 kcal/mol

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

Topological Properties
Globularity: 0.0278782	Sterimol/B1: 2.18712	Sterimol/B2: 2.98365	Sterimol/B3: 3.69648
Sterimol/B4: 7.19228	Sterimol/L: 14.8444

Surface and Volume Properties
Accessible surface: 501.18	Positive charged surface: 259.184	Negative charged surface: 241.996	Volume: 266.875
Hydrophobic surface: 437.51	Hydrophilic surface: 63.67

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.