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MMsINC code: MMs03671189

Type: Neutral
Formula: C₂₁H₁₉FN₂O₄

SMILES:

Fc1ccc(cc1)C(OC)(C(Oc1nc(ccn1)C)C(O)=O)c1ccccc1

InChI:

InChI=1/C21H19FN2O4/c1-14-12-13-23-20(24-14)28-18(19(25)26)21(27-2,15-6-4-3-5-7-15)16-8-10-17(22)11-9-16/h3-13,18H,1-2H3,(H,25,26)/t18-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.1 kcal/mol

Physical Properties
Molecular Weight: 382.391 g/mol	logS: -5.22251	SlogP: 3.65782	Reactive groups: 0

Topological Properties
Globularity: 0.230838	Sterimol/B1: 4.64661	Sterimol/B2: 4.84614	Sterimol/B3: 5.00744
Sterimol/B4: 6.45757	Sterimol/L: 15.3854

Surface and Volume Properties
Accessible surface: 605.134	Positive charged surface: 378.391	Negative charged surface: 226.743	Volume: 349.25
Hydrophobic surface: 523.572	Hydrophilic surface: 81.562

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03671190
PUBCHEM-ZINC06320240