MMsINC Database Search


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MMsINC code: MMs00606877

Type: Neutral
Formula: C₁₈H₁₄FNO₃

SMILES:

Fc1ccc(cc1)C(=O)COC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H14FNO3/c19-14-7-5-12(6-8-14)17(21)11-23-18(22)9-13-10-20-16-4-2-1-3-15(13)16/h1-8,10,20H,9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0055 kcal/mol

Physical Properties
Molecular Weight: 311.312 g/mol	logS: -4.51221	SlogP: 3.27557	Reactive groups: 1

Topological Properties
Globularity: 0.061484	Sterimol/B1: 2.21797	Sterimol/B2: 2.30257	Sterimol/B3: 4.75278
Sterimol/B4: 6.29918	Sterimol/L: 17.4878

Surface and Volume Properties
Accessible surface: 559.815	Positive charged surface: 300.238	Negative charged surface: 255.967	Volume: 288.375
Hydrophobic surface: 444.298	Hydrophilic surface: 115.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.