MMsINC Database Search


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MMsINC code: MMs02898460

Type: Neutral
Formula: C₁₀H₁₃BrO₂

SMILES:

Brc1ccccc1C(OC)(OC)C

InChI:

InChI=1/C10H13BrO2/c1-10(12-2,13-3)8-6-4-5-7-9(8)11/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3315 kcal/mol

Physical Properties
Molecular Weight: 245.116 g/mol	logS: -3.11728	SlogP: 3.2261	Reactive groups: 0

Topological Properties
Globularity: 0.297094	Sterimol/B1: 2.11089	Sterimol/B2: 4.39223	Sterimol/B3: 4.45588
Sterimol/B4: 5.70071	Sterimol/L: 10.8418

Surface and Volume Properties
Accessible surface: 386.994	Positive charged surface: 240.387	Negative charged surface: 146.607	Volume: 203.75
Hydrophobic surface: 366.844	Hydrophilic surface: 20.15

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.