MMsINC Database Search


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MMsINC code: MMs00988619

Type: Neutral
Formula: C₁₆H₁₂F₂N₂O₄

SMILES:

Fc1cc(F)ccc1NC(=O)Cn1c2c(occ2)cc1C(OC)=O

InChI:

InChI=1/C16H12F2N2O4/c1-23-16(22)13-7-14-12(4-5-24-14)20(13)8-15(21)19-11-3-2-9(17)6-10(11)18/h2-7H,8H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4865 kcal/mol

Physical Properties
Molecular Weight: 334.278 g/mol	logS: -4.25728	SlogP: 3.2042	Reactive groups: 0

Topological Properties
Globularity: 0.115032	Sterimol/B1: 2.17661	Sterimol/B2: 3.3482	Sterimol/B3: 3.77385
Sterimol/B4: 9.54031	Sterimol/L: 13.9681

Surface and Volume Properties
Accessible surface: 538.963	Positive charged surface: 299.182	Negative charged surface: 239.781	Volume: 280.125
Hydrophobic surface: 456.432	Hydrophilic surface: 82.531

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.