MMsINC Database Search


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MMsINC code: MMs01628693

Type: Neutral
Formula: C₁₇H₁₂BrFO₄

SMILES:

Brc1cc(F)c(OC(=O)Cc2c3c(oc2)cc(OC)cc3)cc1

InChI:

InChI=1/C17H12BrFO4/c1-21-12-3-4-13-10(9-22-16(13)8-12)6-17(20)23-15-5-2-11(18)7-14(15)19/h2-5,7-9H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3498 kcal/mol

Physical Properties
Molecular Weight: 379.181 g/mol	logS: -6.44149	SlogP: 4.49107	Reactive groups: 0

Topological Properties
Globularity: 0.0693433	Sterimol/B1: 2.70446	Sterimol/B2: 3.57419	Sterimol/B3: 3.94991
Sterimol/B4: 7.62505	Sterimol/L: 16.6613

Surface and Volume Properties
Accessible surface: 574.769	Positive charged surface: 279.607	Negative charged surface: 291.653	Volume: 299.75
Hydrophobic surface: 525.611	Hydrophilic surface: 49.158

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.