MMsINC Database Search


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MMsINC code: MMs03381601

Type: Neutral
Formula: C₁₇H₁₀F₃NO₃

SMILES:

FC(F)(F)c1ccc(\N=C\C=2C(Oc3c(cccc3)C=2O)=O)cc1

InChI:

InChI=1/C17H10F3NO3/c18-17(19,20)10-5-7-11(8-6-10)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)=130.99 kcal/mol

Physical Properties
Molecular Weight: 333.265 g/mol	logS: -5.4624	SlogP: 4.6075	Reactive groups: 0

Topological Properties
Globularity: 0.0174558	Sterimol/B1: 2.48898	Sterimol/B2: 2.92261	Sterimol/B3: 3.08098
Sterimol/B4: 5.12149	Sterimol/L: 17.5478

Surface and Volume Properties
Accessible surface: 529.4	Positive charged surface: 239.312	Negative charged surface: 290.088	Volume: 272.125
Hydrophobic surface: 326.222	Hydrophilic surface: 203.178

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.