MMsINC Database Search


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MMsINC code: MMs02286177

Type: Neutral
Formula: C₂₀H₁₅BrO₂

SMILES:

BrC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1

InChI:

InChI=1/C20H15BrO2/c21-20(16-4-2-1-3-5-16)19(14-6-10-17(22)11-7-14)15-8-12-18(23)13-9-15/h1-13,22-23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1153 kcal/mol

Physical Properties
Molecular Weight: 367.242 g/mol	logS: -5.84483	SlogP: 5.22659	Reactive groups: 0

Topological Properties
Globularity: 0.15435	Sterimol/B1: 3.13445	Sterimol/B2: 3.78435	Sterimol/B3: 3.85871
Sterimol/B4: 8.09571	Sterimol/L: 14.8476

Surface and Volume Properties
Accessible surface: 553.79	Positive charged surface: 298.597	Negative charged surface: 255.193	Volume: 318
Hydrophobic surface: 450.112	Hydrophilic surface: 103.678

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.