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ASINEX-ZINC04170985

MMsINC code: MMs00314956

Type: Tautomer
Formula: C₂₅H₂₀FNO₄

SMILES:

Fc1ccccc1C1N(CCc2ccc(O)cc2)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C25H20FNO4/c26-20-9-5-4-8-19(20)22-21(23(29)17-6-2-1-3-7-17)24(30)25(31)27(22)15-14-16-10-12-18(28)13-11-16/h1-13,22,28,30H,14-15H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3865 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 417.436 g/mol	logS: -5.625	SlogP: 4.44777	Reactive groups: 1

Topological Properties
Globularity: 0.144437	Sterimol/B1: 2.39482	Sterimol/B2: 4.11858	Sterimol/B3: 6.74531
Sterimol/B4: 6.80362	Sterimol/L: 18.4666

Surface and Volume Properties
Accessible surface: 660.483	Positive charged surface: 353.386	Negative charged surface: 307.096	Volume: 385.625
Hydrophobic surface: 506.938	Hydrophilic surface: 153.545

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs00314955
ASINEX-ZINC04170985