MMsINC Database Search


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MMsINC code: MMs02309079

Type: Neutral
Formula: C₁₁H₁₂Br₂O₄

SMILES:

BrC(C(Br)C(OC)=O)c1cc(OC)c(O)cc1

InChI:

InChI=1/C11H12Br2O4/c1-16-8-5-6(3-4-7(8)14)9(12)10(13)11(15)17-2/h3-5,9-10,14H,1-2H3/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0696 kcal/mol

Physical Properties
Molecular Weight: 368.021 g/mol	logS: -3.6421	SlogP: 3.2887	Reactive groups: 1

Topological Properties
Globularity: 0.0543691	Sterimol/B1: 2.05305	Sterimol/B2: 4.27205	Sterimol/B3: 4.52875
Sterimol/B4: 7.04588	Sterimol/L: 13.8851

Surface and Volume Properties
Accessible surface: 492.503	Positive charged surface: 269.591	Negative charged surface: 222.913	Volume: 256.25
Hydrophobic surface: 266.267	Hydrophilic surface: 226.236

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.