MMsINC Database Search


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MMsINC code: MMs02726810

Type: Neutral
Formula: C₁₅H₁₂Br₂O₂

SMILES:

Brc1cc(Br)ccc1C(Oc1ccc(cc1C)C)=O

InChI:

InChI=1/C15H12Br2O2/c1-9-3-6-14(10(2)7-9)19-15(18)12-5-4-11(16)8-13(12)17/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6097 kcal/mol

Physical Properties
Molecular Weight: 384.067 g/mol	logS: -6.31411	SlogP: 5.04764	Reactive groups: 0

Topological Properties
Globularity: 0.0861777	Sterimol/B1: 3.53696	Sterimol/B2: 3.99112	Sterimol/B3: 4.93309
Sterimol/B4: 4.93736	Sterimol/L: 16.6302

Surface and Volume Properties
Accessible surface: 535.306	Positive charged surface: 216.71	Negative charged surface: 318.596	Volume: 285.75
Hydrophobic surface: 524.789	Hydrophilic surface: 10.517

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.