MMsINC Database Search


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MMsINC code: MMs00601395

Type: Neutral
Formula: C₁₀H₁₃BrO₂

SMILES:

Brc1cc(cc(O)c1O)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4893 kcal/mol

Physical Properties
Molecular Weight: 245.116 g/mol	logS: -3.77095	SlogP: 3.1578	Reactive groups: 0

Topological Properties
Globularity: 0.149605	Sterimol/B1: 2.36375	Sterimol/B2: 3.13586	Sterimol/B3: 4.87322
Sterimol/B4: 6.0304	Sterimol/L: 10.5748

Surface and Volume Properties
Accessible surface: 406.472	Positive charged surface: 213.188	Negative charged surface: 193.284	Volume: 202.375
Hydrophobic surface: 263.499	Hydrophilic surface: 142.973

Pharmacophoric Properties
Hydrogen bond donors: 2	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.