MMsINC Database Search


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MMsINC code: MMs00884424

Type: Neutral
Formula: C₂₅H₂₀FNO₄

SMILES:

Fc1cc(ccc1)CN1C=C(C(=O)c2ccccc2)C(=O)c2cc(OC)c(OC)cc12

InChI:

InChI=1/C25H20FNO4/c1-30-22-12-19-21(13-23(22)31-2)27(14-16-7-6-10-18(26)11-16)15-20(25(19)29)24(28)17-8-4-3-5-9-17/h3-13,15H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.531 kcal/mol

Physical Properties
Molecular Weight: 417.436 g/mol	logS: -6.31109	SlogP: 5.079	Reactive groups: 1

Topological Properties
Globularity: 0.158987	Sterimol/B1: 2.28709	Sterimol/B2: 3.35671	Sterimol/B3: 5.48512
Sterimol/B4: 11.7257	Sterimol/L: 16.5689

Surface and Volume Properties
Accessible surface: 664.135	Positive charged surface: 400.991	Negative charged surface: 263.145	Volume: 386.625
Hydrophobic surface: 576.942	Hydrophilic surface: 87.193

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.