MMsINC Database Search


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MMsINC code: MMs02270004

Type: Neutral
Formula: C₁₂H₁₀Br₂O

SMILES:

Brc1c2c(cccc2)c(cc1)C(O)CBr

InChI:

InChI=1/C12H10Br2O/c13-7-12(15)10-5-6-11(14)9-4-2-1-3-8(9)10/h1-6,12,15H,7H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4124 kcal/mol

Physical Properties
Molecular Weight: 330.019 g/mol	logS: -5.2177	SlogP: 4.1261	Reactive groups: 1

Topological Properties
Globularity: 0.0671275	Sterimol/B1: 2.55784	Sterimol/B2: 2.69823	Sterimol/B3: 3.14645
Sterimol/B4: 7.40391	Sterimol/L: 11.6547

Surface and Volume Properties
Accessible surface: 440.267	Positive charged surface: 147.587	Negative charged surface: 282.465	Volume: 233.25
Hydrophobic surface: 316.347	Hydrophilic surface: 123.92

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.