MMsINC Database Search


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MMsINC code: MMs01978752

Type: Neutral
Formula: C₂₀H₁₃FN₂O₃

SMILES:

Fc1cc(ccc1)C(=O)Nc1nc-2c(c(c1)C)C(Oc1c-2cccc1)=O

InChI:

InChI=1/C20H13FN2O3/c1-11-9-16(23-19(24)12-5-4-6-13(21)10-12)22-18-14-7-2-3-8-15(14)26-20(25)17(11)18/h2-10H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.503 kcal/mol

Physical Properties
Molecular Weight: 348.333 g/mol	logS: -6.45237	SlogP: 3.98102	Reactive groups: 0

Topological Properties
Globularity: 0.00479922	Sterimol/B1: 2.17046	Sterimol/B2: 2.24996	Sterimol/B3: 2.4959
Sterimol/B4: 9.80934	Sterimol/L: 16.4593

Surface and Volume Properties
Accessible surface: 557.254	Positive charged surface: 286.454	Negative charged surface: 266.129	Volume: 308.5
Hydrophobic surface: 454.566	Hydrophilic surface: 102.688

Pharmacophoric Properties
Hydrogen bond donors: 1	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.