MMsINC Database Search


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MMsINC code: MMs00467004

Type: Neutral
Formula: C₁₈H₁₅FN₂O₃

SMILES:

Fc1ccc(cc1)C1NC(Cc2c1[nH]c1c2cc(O)cc1)C(O)=O

InChI:

InChI=1/C18H15FN2O3/c19-10-3-1-9(2-4-10)16-17-13(8-15(21-16)18(23)24)12-7-11(22)5-6-14(12)20-17/h1-7,15-16,20-22H,8H2,(H,23,24)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6453 kcal/mol

Physical Properties
Molecular Weight: 326.327 g/mol	logS: -3.44884	SlogP: 2.79637	Reactive groups: 0

Topological Properties
Globularity: 0.113988	Sterimol/B1: 2.53968	Sterimol/B2: 3.97279	Sterimol/B3: 5.24207
Sterimol/B4: 8.47333	Sterimol/L: 14.4104

Surface and Volume Properties
Accessible surface: 534.438	Positive charged surface: 295.356	Negative charged surface: 234.001	Volume: 289.875
Hydrophobic surface: 366.537	Hydrophilic surface: 167.901

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.