MMsINC Database Search


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MMsINC code: MMs00648633

Type: Neutral
Formula: C₂₀H₁₇FN₂O₄

SMILES:

Fc1cc2c(ncc(C(OCC)=O)c2Nc2cc3OCCOc3cc2)cc1

InChI:

InChI=1/C20H17FN2O4/c1-2-25-20(24)15-11-22-16-5-3-12(21)9-14(16)19(15)23-13-4-6-17-18(10-13)27-8-7-26-17/h3-6,9-11H,2,7-8H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.289 kcal/mol

Physical Properties
Molecular Weight: 368.364 g/mol	logS: -4.84726	SlogP: 4.0654	Reactive groups: 0

Topological Properties
Globularity: 0.0971907	Sterimol/B1: 2.54813	Sterimol/B2: 3.92089	Sterimol/B3: 3.98029
Sterimol/B4: 11.9979	Sterimol/L: 14.3942

Surface and Volume Properties
Accessible surface: 612.401	Positive charged surface: 423.008	Negative charged surface: 186.532	Volume: 329.875
Hydrophobic surface: 512.597	Hydrophilic surface: 99.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.