MMsINC Database Search


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MMsINC code: MMs02148517

Type: Neutral
Formula: C₁₈H₈F₃NO₄

SMILES:

FC(F)(F)C1=CC(Oc2c1ccc(N1C(=O)c3c(cccc3)C1=O)c2)=O

InChI:

InChI=1/C18H8F3NO4/c19-18(20,21)13-8-15(23)26-14-7-9(5-6-12(13)14)22-16(24)10-3-1-2-4-11(10)17(22)25/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2711 kcal/mol

Physical Properties
Molecular Weight: 359.259 g/mol	logS: -6.23729	SlogP: 3.7718	Reactive groups: 0

Topological Properties
Globularity: 0.00466848	Sterimol/B1: 2.63682	Sterimol/B2: 2.6393	Sterimol/B3: 3.37949
Sterimol/B4: 5.70763	Sterimol/L: 16.2816

Surface and Volume Properties
Accessible surface: 522.155	Positive charged surface: 202.067	Negative charged surface: 320.088	Volume: 281.25
Hydrophobic surface: 292.198	Hydrophilic surface: 229.957

Pharmacophoric Properties
Hydrogen bond donors: 0	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.