MMsINC Database Search


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MMsINC code: MMs00089961

Type: Neutral
Formula: C₁₇H₁₃FN₂O₃

SMILES:

Fc1cc(NC(=O)C=2C(=O)N(c3c(cccc3)C=2O)C)ccc1

InChI:

InChI=1/C17H13FN2O3/c1-20-13-8-3-2-7-12(13)15(21)14(17(20)23)16(22)19-11-6-4-5-10(18)9-11/h2-9,21H,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.883 kcal/mol

Physical Properties
Molecular Weight: 312.3 g/mol	logS: -4.08428	SlogP: 2.7099	Reactive groups: 0

Topological Properties
Globularity: 0.0115975	Sterimol/B1: 2.24907	Sterimol/B2: 2.28527	Sterimol/B3: 2.97949
Sterimol/B4: 7.37722	Sterimol/L: 16.3043

Surface and Volume Properties
Accessible surface: 511.874	Positive charged surface: 287.863	Negative charged surface: 224.011	Volume: 275.375
Hydrophobic surface: 418.905	Hydrophilic surface: 92.969

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.