MMsINC Database Search


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MMsINC code: MMs02328705

Type: Neutral
Formula: C₁₄H₁₃BrO

SMILES:

BrCC(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H13BrO/c15-11-14(16,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,16H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.465 kcal/mol

Physical Properties
Molecular Weight: 277.161 g/mol	logS: -4.01733	SlogP: 3.6289	Reactive groups: 1

Topological Properties
Globularity: 0.299558	Sterimol/B1: 2.23981	Sterimol/B2: 3.35194	Sterimol/B3: 4.79113
Sterimol/B4: 6.47469	Sterimol/L: 11.7069

Surface and Volume Properties
Accessible surface: 444.456	Positive charged surface: 208.021	Negative charged surface: 236.435	Volume: 235.25
Hydrophobic surface: 344.226	Hydrophilic surface: 100.23

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.