MMsINC Database Search


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MMsINC code: MMs02548422

Type: Neutral
Formula: C₁₄H₁₀BrFO₂

SMILES:

Brc1cc(F)ccc1Oc1ccc(cc1)C(=O)C

InChI:

InChI=1/C14H10BrFO2/c1-9(17)10-2-5-12(6-3-10)18-14-7-4-11(16)8-13(14)15/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7695 kcal/mol

Physical Properties
Molecular Weight: 309.134 g/mol	logS: -4.86523	SlogP: 4.5831	Reactive groups: 0

Topological Properties
Globularity: 0.0788416	Sterimol/B1: 2.49263	Sterimol/B2: 3.78674	Sterimol/B3: 4.21823
Sterimol/B4: 5.08381	Sterimol/L: 14.4961

Surface and Volume Properties
Accessible surface: 478.391	Positive charged surface: 203.823	Negative charged surface: 274.568	Volume: 244
Hydrophobic surface: 436.036	Hydrophilic surface: 42.355

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.