MMsINC Database Search


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MMsINC code: MMs01463704

Type: Neutral
Formula: C₁₈H₁₆FN₃O₆

SMILES:

Fc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)C(NC(=O)c1ccccc1)C

InChI:

InChI=1/C18H16FN3O6/c1-11(20-17(24)12-5-3-2-4-6-12)18(25)28-10-16(23)21-15-9-13(22(26)27)7-8-14(15)19/h2-9,11H,10H2,1H3,(H,20,24)(H,21,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.403 kcal/mol

Physical Properties
Molecular Weight: 389.339 g/mol	logS: -5.34803	SlogP: 2.0341	Reactive groups: 0

Topological Properties
Globularity: 0.0194014	Sterimol/B1: 2.50459	Sterimol/B2: 2.87466	Sterimol/B3: 3.9903
Sterimol/B4: 6.52776	Sterimol/L: 20.8481

Surface and Volume Properties
Accessible surface: 650.056	Positive charged surface: 321.535	Negative charged surface: 328.521	Volume: 332.5
Hydrophobic surface: 435.365	Hydrophilic surface: 214.691

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.