MMsINC Database Search


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MMsINC code: MMs02157852

Type: Neutral
Formula: C₁₃H₁₁BrO

SMILES:

BrCc1cc(Oc2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5739 kcal/mol

Physical Properties
Molecular Weight: 263.134 g/mol	logS: -4.23468	SlogP: 4.6402	Reactive groups: 1

Topological Properties
Globularity: 0.138926	Sterimol/B1: 3.13965	Sterimol/B2: 3.49628	Sterimol/B3: 4.68519
Sterimol/B4: 4.86841	Sterimol/L: 13.3947

Surface and Volume Properties
Accessible surface: 447.204	Positive charged surface: 214.316	Negative charged surface: 232.888	Volume: 224.875
Hydrophobic surface: 349.273	Hydrophilic surface: 97.931

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.