MMsINC Database Search


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MMsINC code: MMs00581805

Type: Neutral
Formula: C₁₈H₁₃FN₂O₃

SMILES:

Fc1cc2c(n(cc2\C=C\2/OC(=O)C3=C/2C=C(NC3=O)C)C)cc1

InChI:

InChI=1/C18H13FN2O3/c1-9-5-13-15(24-18(23)16(13)17(22)20-9)6-10-8-21(2)14-4-3-11(19)7-12(10)14/h3-8H,1-2H3,(H,20,22)/b15-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4578 kcal/mol

Physical Properties
Molecular Weight: 324.311 g/mol	logS: -4.71106	SlogP: 2.9045	Reactive groups: 0

Topological Properties
Globularity: 0.00553459	Sterimol/B1: 2.10452	Sterimol/B2: 2.51255	Sterimol/B3: 3.58235
Sterimol/B4: 7.49619	Sterimol/L: 15.3985

Surface and Volume Properties
Accessible surface: 541.481	Positive charged surface: 287.168	Negative charged surface: 242.841	Volume: 287.375
Hydrophobic surface: 401.049	Hydrophilic surface: 140.432

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.