MMsINC Database Search


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MMsINC code: MMs01446388

Type: Neutral
Formula: C₁₄H₁₀BrClFNO

SMILES:

Brc1cc(C(=O)Nc2cc(F)ccc2C)c(Cl)cc1

InChI:

InChI=1/C14H10BrClFNO/c1-8-2-4-10(17)7-13(8)18-14(19)11-6-9(15)3-5-12(11)16/h2-7H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2795 kcal/mol

Physical Properties
Molecular Weight: 342.595 g/mol	logS: -5.635	SlogP: 4.80232	Reactive groups: 0

Topological Properties
Globularity: 0.0201631	Sterimol/B1: 2.44527	Sterimol/B2: 2.85492	Sterimol/B3: 3.43692
Sterimol/B4: 7.26878	Sterimol/L: 14.163

Surface and Volume Properties
Accessible surface: 501.156	Positive charged surface: 187.546	Negative charged surface: 313.61	Volume: 261.5
Hydrophobic surface: 481.575	Hydrophilic surface: 19.581

Pharmacophoric Properties
Hydrogen bond donors: 1	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.