MMsINC Database Search


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MMsINC code: MMs02628769

Type: Neutral
Formula: C₁₁H₁₄Br₂O

SMILES:

BrC(C)c1cccc(C(Br)C)c1OC

InChI:

InChI=1/C11H14Br2O/c1-7(12)9-5-4-6-10(8(2)13)11(9)14-3/h4-8H,1-3H3/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2232 kcal/mol

Physical Properties
Molecular Weight: 322.04 g/mol	logS: -4.22386	SlogP: 4.798	Reactive groups: 0

Topological Properties
Globularity: 0.151627	Sterimol/B1: 3.48166	Sterimol/B2: 4.25038	Sterimol/B3: 4.28564
Sterimol/B4: 5.68635	Sterimol/L: 11.4943

Surface and Volume Properties
Accessible surface: 439.619	Positive charged surface: 202.263	Negative charged surface: 237.356	Volume: 241
Hydrophobic surface: 241.254	Hydrophilic surface: 198.365

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.