MMsINC Database Search


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MMsINC code: MMs01407310

Type: Neutral
Formula: C₁₉H₂₁FN₂O₅

SMILES:

Fc1cc(NC(=O)COC(=O)CN2C(=O)C3C(CCCC3)C2=O)ccc1C

InChI:

InChI=1/C19H21FN2O5/c1-11-6-7-12(8-15(11)20)21-16(23)10-27-17(24)9-22-18(25)13-4-2-3-5-14(13)19(22)26/h6-8,13-14H,2-5,9-10H2,1H3,(H,21,23)/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0595 kcal/mol

Physical Properties
Molecular Weight: 376.384 g/mol	logS: -4.1491	SlogP: 1.79102	Reactive groups: 1

Topological Properties
Globularity: 0.0298819	Sterimol/B1: 2.89406	Sterimol/B2: 3.28372	Sterimol/B3: 4.15556
Sterimol/B4: 4.9315	Sterimol/L: 20.7315

Surface and Volume Properties
Accessible surface: 644.018	Positive charged surface: 411.013	Negative charged surface: 233.005	Volume: 336.75
Hydrophobic surface: 492.307	Hydrophilic surface: 151.711

Pharmacophoric Properties
Hydrogen bond donors: 1	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.