MMsINC Database Search


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MMsINC code: MMs00020955

Type: Neutral
Formula: C₁₃H₁₁BrO

SMILES:

Brc1ccc(OCc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6814 kcal/mol

Physical Properties
Molecular Weight: 263.134 g/mol	logS: -4.29355	SlogP: 4.2945	Reactive groups: 0

Topological Properties
Globularity: 0.0864871	Sterimol/B1: 3.57918	Sterimol/B2: 3.61681	Sterimol/B3: 3.62299
Sterimol/B4: 3.9159	Sterimol/L: 15.6079

Surface and Volume Properties
Accessible surface: 457.509	Positive charged surface: 202.027	Negative charged surface: 255.483	Volume: 224.75
Hydrophobic surface: 448.133	Hydrophilic surface: 9.376

Pharmacophoric Properties
Hydrogen bond donors: 0	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.