MMsINC Database Search


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MMsINC code: MMs01416683

Type: Neutral
Formula: C₁₈H₁₉FN₂O₅

SMILES:

Fc1ccccc1NC(=O)COC(=O)CN1C(=O)C2C(CCCC2)C1=O

InChI:

InChI=1/C18H19FN2O5/c19-13-7-3-4-8-14(13)20-15(22)10-26-16(23)9-21-17(24)11-5-1-2-6-12(11)18(21)25/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,20,22)/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6134 kcal/mol

Physical Properties
Molecular Weight: 362.357 g/mol	logS: -3.98863	SlogP: 1.4826	Reactive groups: 1

Topological Properties
Globularity: 0.0353945	Sterimol/B1: 2.55158	Sterimol/B2: 3.63947	Sterimol/B3: 4.04708
Sterimol/B4: 5.56651	Sterimol/L: 19.7739

Surface and Volume Properties
Accessible surface: 607.231	Positive charged surface: 378.854	Negative charged surface: 228.377	Volume: 317.875
Hydrophobic surface: 461.118	Hydrophilic surface: 146.113

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.