MMsINC Database Search


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MMsINC code: MMs01329028

Type: Neutral
Formula: C₂₅H₂₂FNO₄

SMILES:

Fc1ccc(cc1)COc1ccccc1C(OCC(=O)N1c2c(CC1C)cccc2)=O

InChI:

InChI=1/C25H22FNO4/c1-17-14-19-6-2-4-8-22(19)27(17)24(28)16-31-25(29)21-7-3-5-9-23(21)30-15-18-10-12-20(26)13-11-18/h2-13,17H,14-16H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.28 kcal/mol

Physical Properties
Molecular Weight: 419.452 g/mol	logS: -6.28139	SlogP: 4.80567	Reactive groups: 0

Topological Properties
Globularity: 0.0353723	Sterimol/B1: 2.82947	Sterimol/B2: 4.47594	Sterimol/B3: 5.3536
Sterimol/B4: 8.60262	Sterimol/L: 15.8356

Surface and Volume Properties
Accessible surface: 710.418	Positive charged surface: 406.805	Negative charged surface: 303.613	Volume: 394.5
Hydrophobic surface: 627.241	Hydrophilic surface: 83.177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.