MMsINC Database Search


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MMsINC code: MMs00855802

Type: Neutral
Formula: C₁₉H₁₆BrFO₄

SMILES:

Brc1cc2oc(C)c(c2cc1OCc1ccccc1F)C(OCC)=O

InChI:

InChI=1/C19H16BrFO4/c1-3-23-19(22)18-11(2)25-16-9-14(20)17(8-13(16)18)24-10-12-6-4-5-7-15(12)21/h4-9H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4924 kcal/mol

Physical Properties
Molecular Weight: 407.235 g/mol	logS: -7.05619	SlogP: 5.66492	Reactive groups: 0

Topological Properties
Globularity: 0.0308273	Sterimol/B1: 2.10317	Sterimol/B2: 2.50782	Sterimol/B3: 4.71851
Sterimol/B4: 10.1378	Sterimol/L: 16.1846

Surface and Volume Properties
Accessible surface: 631.895	Positive charged surface: 309.22	Negative charged surface: 317.43	Volume: 335.5
Hydrophobic surface: 560.242	Hydrophilic surface: 71.653

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.