MMsINC Database Search


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MMsINC code: MMs01584792

Type: Neutral
Formula: C₁₉H₁₃F₂NO₄

SMILES:

Fc1cc(NC(=O)COC(=O)c2cc3c(cc2O)cccc3)ccc1F

InChI:

InChI=1/C19H13F2NO4/c20-15-6-5-13(9-16(15)21)22-18(24)10-26-19(25)14-7-11-3-1-2-4-12(11)8-17(14)23/h1-9,23H,10H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4879 kcal/mol

Physical Properties
Molecular Weight: 357.312 g/mol	logS: -5.86893	SlogP: 3.6191	Reactive groups: 0

Topological Properties
Globularity: 0.0104463	Sterimol/B1: 2.55745	Sterimol/B2: 2.58088	Sterimol/B3: 2.93766
Sterimol/B4: 7.85594	Sterimol/L: 18.3445

Surface and Volume Properties
Accessible surface: 597.482	Positive charged surface: 306.59	Negative charged surface: 279.821	Volume: 306.875
Hydrophobic surface: 479.324	Hydrophilic surface: 118.158

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.