MMsINC Database Search


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MMsINC code: MMs01329434

Type: Neutral
Formula: C₁₃H₁₄BrFO₃

SMILES:

BrCCCCC(OCC(=O)c1ccc(F)cc1)=O

InChI:

InChI=1/C13H14BrFO3/c14-8-2-1-3-13(17)18-9-12(16)10-4-6-11(15)7-5-10/h4-7H,1-3,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1293 kcal/mol

Physical Properties
Molecular Weight: 317.154 g/mol	logS: -3.77193	SlogP: 3.1168	Reactive groups: 1

Topological Properties
Globularity: 0.012196	Sterimol/B1: 2.37436	Sterimol/B2: 2.37697	Sterimol/B3: 2.57974
Sterimol/B4: 5.29514	Sterimol/L: 19.1121

Surface and Volume Properties
Accessible surface: 526.302	Positive charged surface: 263.236	Negative charged surface: 263.066	Volume: 255.75
Hydrophobic surface: 356.634	Hydrophilic surface: 169.668

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.