MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02722998

Type: Neutral
Formula: C₁₄H₁₁Br₂FO₂

SMILES:

Brc1cc(cc(Br)c1OCc1ccc(F)cc1)CO

InChI:

InChI=1/C14H11Br2FO2/c15-12-5-10(7-18)6-13(16)14(12)19-8-9-1-3-11(17)4-2-9/h1-6,18H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8275 kcal/mol

Physical Properties
Molecular Weight: 390.046 g/mol	logS: -5.44994	SlogP: 4.9548	Reactive groups: 0

Topological Properties
Globularity: 0.0204165	Sterimol/B1: 2.62926	Sterimol/B2: 2.99226	Sterimol/B3: 3.80821
Sterimol/B4: 6.20449	Sterimol/L: 16.242

Surface and Volume Properties
Accessible surface: 510.302	Positive charged surface: 212.18	Negative charged surface: 298.122	Volume: 275.25
Hydrophobic surface: 435.899	Hydrophilic surface: 74.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.