MMsINC Database Search


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MMsINC code: MMs00636531

Type: Neutral
Formula: C₁₈H₁₄BrFO₄

SMILES:

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

InChI:

InChI=1/C18H14BrFO4/c1-10-17(18(21)22-2)12-7-16(13(19)8-15(12)24-10)23-9-11-5-3-4-6-14(11)20/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7304 kcal/mol

Physical Properties
Molecular Weight: 393.208 g/mol	logS: -6.72898	SlogP: 5.27482	Reactive groups: 0

Topological Properties
Globularity: 0.0154153	Sterimol/B1: 3.00711	Sterimol/B2: 3.15681	Sterimol/B3: 5.63063
Sterimol/B4: 6.28153	Sterimol/L: 16.493

Surface and Volume Properties
Accessible surface: 604.43	Positive charged surface: 297.663	Negative charged surface: 301.231	Volume: 316.5
Hydrophobic surface: 554.042	Hydrophilic surface: 50.388

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.