MMsINC Database Search


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MMsINC code: MMs00730028

Type: Neutral
Formula: C₂₀H₁₂FNO₃

SMILES:

Fc1ccc(cc1)/C(=C/c1oc(cc1)-c1cc(ccc1)C(O)=O)/C#N

InChI:

InChI=1/C20H12FNO3/c21-17-6-4-13(5-7-17)16(12-22)11-18-8-9-19(25-18)14-2-1-3-15(10-14)20(23)24/h1-11H,(H,23,24)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4729 kcal/mol

Physical Properties
Molecular Weight: 333.318 g/mol	logS: -6.43025	SlogP: 4.84808	Reactive groups: 0

Topological Properties
Globularity: 0.0281635	Sterimol/B1: 3.27573	Sterimol/B2: 3.45643	Sterimol/B3: 4.31595
Sterimol/B4: 6.47461	Sterimol/L: 17.2639

Surface and Volume Properties
Accessible surface: 570.355	Positive charged surface: 281.732	Negative charged surface: 288.623	Volume: 304.875
Hydrophobic surface: 429.094	Hydrophilic surface: 141.261

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00730029
CHEMBRIDGE-ZINC02869452