MMsINC Database Search


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MMsINC code: MMs01428573

Type: Neutral
Formula: C₂₃H₂₂FNO₄

SMILES:

Fc1ccc(cc1)CCn1c(C)c(cc1C)C(=O)COC(=O)c1ccc(O)cc1

InChI:

InChI=1/C23H22FNO4/c1-15-13-21(16(2)25(15)12-11-17-3-7-19(24)8-4-17)22(27)14-29-23(28)18-5-9-20(26)10-6-18/h3-10,13,26H,11-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5235 kcal/mol

Physical Properties
Molecular Weight: 395.43 g/mol	logS: -4.59227	SlogP: 4.49841	Reactive groups: 0

Topological Properties
Globularity: 0.0113267	Sterimol/B1: 2.34242	Sterimol/B2: 2.85934	Sterimol/B3: 3.10766
Sterimol/B4: 7.83034	Sterimol/L: 22.7148

Surface and Volume Properties
Accessible surface: 686.68	Positive charged surface: 380.099	Negative charged surface: 306.582	Volume: 379
Hydrophobic surface: 561.889	Hydrophilic surface: 124.791

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.