MMsINC Database Search


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MMsINC code: MMs00446724

Type: Neutral
Formula: C₁₇H₁₀F₃NO₄

SMILES:

FC(F)(F)c1cc(NC(=O)C=2C(Oc3c(cccc3)C=2O)=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.388 kcal/mol

Physical Properties
Molecular Weight: 349.264 g/mol	logS: -5.50765	SlogP: 3.8437	Reactive groups: 0

Topological Properties
Globularity: 0.0126708	Sterimol/B1: 2.52692	Sterimol/B2: 3.13855	Sterimol/B3: 3.19186
Sterimol/B4: 5.52605	Sterimol/L: 16.6621

Surface and Volume Properties
Accessible surface: 531.135	Positive charged surface: 230.025	Negative charged surface: 301.11	Volume: 277.25
Hydrophobic surface: 318.826	Hydrophilic surface: 212.309

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: no related molecules available.