MMsINC Database Search


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MMsINC code: MMs02792556

Type: Neutral
Formula: C₁₃H₁₁BrO

SMILES:

Brc1ccccc1-c1ccc(cc1)CO

InChI:

InChI=1/C13H11BrO/c14-13-4-2-1-3-12(13)11-7-5-10(9-15)6-8-11/h1-8,15H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7619 kcal/mol

Physical Properties
Molecular Weight: 263.134 g/mol	logS: -4.67267	SlogP: 3.8748	Reactive groups: 0

Topological Properties
Globularity: 0.046809	Sterimol/B1: 2.25611	Sterimol/B2: 2.3695	Sterimol/B3: 3.68865
Sterimol/B4: 5.99173	Sterimol/L: 13.8875

Surface and Volume Properties
Accessible surface: 436.823	Positive charged surface: 217.802	Negative charged surface: 215.12	Volume: 220.25
Hydrophobic surface: 373.109	Hydrophilic surface: 63.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.