MMsINC Database Search


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MMsINC code: MMs03518785

Type: Neutral
Formula: C₁₇H₁₀F₃NO₄

SMILES:

FC(F)(F)Oc1ccc(\N=C\C=2C(Oc3c(cccc3)C=2O)=O)cc1

InChI:

InChI=1/C17H10F3NO4/c18-17(19,20)25-11-7-5-10(6-8-11)21-9-13-15(22)12-3-1-2-4-14(12)24-16(13)23/h1-9,22H/b21-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.61 kcal/mol

Physical Properties
Molecular Weight: 349.264 g/mol	logS: -5.59518	SlogP: 4.5957	Reactive groups: 0

Topological Properties
Globularity: 0.0171696	Sterimol/B1: 2.62882	Sterimol/B2: 2.80502	Sterimol/B3: 3.31618
Sterimol/B4: 5.39854	Sterimol/L: 18.6864

Surface and Volume Properties
Accessible surface: 543.69	Positive charged surface: 249.002	Negative charged surface: 294.688	Volume: 281.5
Hydrophobic surface: 326.607	Hydrophilic surface: 217.083

Pharmacophoric Properties
Hydrogen bond donors: 1	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.