MMsINC Database Search


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MMsINC code: MMs00122207

Type: Neutral
Formula: C₁₉H₁₇FN₂O₃

SMILES:

Fc1ccc(NC(=O)C=2C(=O)N(c3c(cccc3)C=2O)CCC)cc1

InChI:

InChI=1/C19H17FN2O3/c1-2-11-22-15-6-4-3-5-14(15)17(23)16(19(22)25)18(24)21-13-9-7-12(20)8-10-13/h3-10,23H,2,11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3627 kcal/mol

Physical Properties
Molecular Weight: 340.354 g/mol	logS: -4.61326	SlogP: 3.4901	Reactive groups: 0

Topological Properties
Globularity: 0.0199179	Sterimol/B1: 2.28623	Sterimol/B2: 2.42379	Sterimol/B3: 3.06063
Sterimol/B4: 9.08158	Sterimol/L: 16.4711

Surface and Volume Properties
Accessible surface: 570.803	Positive charged surface: 322.804	Negative charged surface: 247.998	Volume: 310.375
Hydrophobic surface: 459.47	Hydrophilic surface: 111.333

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.