MMsINC Database Search


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MMsINC code: MMs01290225

Type: Neutral
Formula: C₁₅H₁₂Br₂O

SMILES:

BrCc1ccc(cc1)C(=O)c1ccc(cc1)CBr

InChI:

InChI=1/C15H12Br2O/c16-9-11-1-5-13(6-2-11)15(18)14-7-3-12(10-17)4-8-14/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4354 kcal/mol

Physical Properties
Molecular Weight: 368.068 g/mol	logS: -5.59187	SlogP: 5.2402	Reactive groups: 1

Topological Properties
Globularity: 0.0390926	Sterimol/B1: 2.13138	Sterimol/B2: 3.42006	Sterimol/B3: 4.82887
Sterimol/B4: 5.60142	Sterimol/L: 15.0889

Surface and Volume Properties
Accessible surface: 521.656	Positive charged surface: 210.994	Negative charged surface: 310.662	Volume: 277.125
Hydrophobic surface: 289.154	Hydrophilic surface: 232.502

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.