MMsINC Database Search


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MMsINC code: MMs01733910

Type: Neutral
Formula: C₁₆H₂₁FN₂O₄

SMILES:

Fc1ccc(NC(=O)C2N(CC(O)C2)C(OCC(C)C)=O)cc1

InChI:

InChI=1/C16H21FN2O4/c1-10(2)9-23-16(22)19-8-13(20)7-14(19)15(21)18-12-5-3-11(17)4-6-12/h3-6,10,13-14,20H,7-9H2,1-2H3,(H,18,21)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0915 kcal/mol

Physical Properties
Molecular Weight: 324.352 g/mol	logS: -2.90417	SlogP: 1.992	Reactive groups: 0

Topological Properties
Globularity: 0.0634571	Sterimol/B1: 3.09991	Sterimol/B2: 3.69827	Sterimol/B3: 5.0181
Sterimol/B4: 5.77834	Sterimol/L: 16.8686

Surface and Volume Properties
Accessible surface: 589.461	Positive charged surface: 383.026	Negative charged surface: 206.435	Volume: 301.375
Hydrophobic surface: 437.203	Hydrophilic surface: 152.258

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.