MMsINC Database Search


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MMsINC code: MMs00072065

Type: Neutral
Formula: C₁₆H₁₂FNO₄

SMILES:

Fc1ccccc1C=1OC(=O)c2cc(OC)c(OC)cc2N=1

InChI:

InChI=1/C16H12FNO4/c1-20-13-7-10-12(8-14(13)21-2)18-15(22-16(10)19)9-5-3-4-6-11(9)17/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3849 kcal/mol

Physical Properties
Molecular Weight: 301.273 g/mol	logS: -4.9109	SlogP: 3.0916	Reactive groups: 0

Topological Properties
Globularity: 0.00966815	Sterimol/B1: 2.39643	Sterimol/B2: 2.55879	Sterimol/B3: 3.04868
Sterimol/B4: 7.49788	Sterimol/L: 15.9158

Surface and Volume Properties
Accessible surface: 522.203	Positive charged surface: 343.392	Negative charged surface: 178.811	Volume: 263.5
Hydrophobic surface: 434.604	Hydrophilic surface: 87.599

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.