MMsINC Database Search


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MMsINC code: MMs02857588

Type: Neutral
Formula: C₁₁H₁₃BrO

SMILES:

Brc1ccc(cc1)C(O)(C)C1CC1

InChI:

InChI=1/C11H13BrO/c1-11(13,8-2-3-8)9-4-6-10(12)7-5-9/h4-8,13H,2-3H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7635 kcal/mol

Physical Properties
Molecular Weight: 241.128 g/mol	logS: -3.20221	SlogP: 3.3781	Reactive groups: 0

Topological Properties
Globularity: 0.208301	Sterimol/B1: 2.35335	Sterimol/B2: 2.40611	Sterimol/B3: 4.88303
Sterimol/B4: 5.00638	Sterimol/L: 12.5843

Surface and Volume Properties
Accessible surface: 408.479	Positive charged surface: 192.71	Negative charged surface: 215.769	Volume: 208
Hydrophobic surface: 331.233	Hydrophilic surface: 77.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.