MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01442432

Type: Neutral
Formula: C₂₁H₁₈FNO₃

SMILES:

Fc1ccc(cc1)C(NC(=O)COC(=O)c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C21H18FNO3/c1-14(15-9-11-17(22)12-10-15)23-20(24)13-26-21(25)19-8-4-6-16-5-2-3-7-18(16)19/h2-12,14H,13H2,1H3,(H,23,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5044 kcal/mol

Physical Properties
Molecular Weight: 351.377 g/mol	logS: -6.20715	SlogP: 4.1086	Reactive groups: 0

Topological Properties
Globularity: 0.0284614	Sterimol/B1: 2.25026	Sterimol/B2: 3.38318	Sterimol/B3: 5.21555
Sterimol/B4: 6.5538	Sterimol/L: 19.3801

Surface and Volume Properties
Accessible surface: 625.82	Positive charged surface: 333.597	Negative charged surface: 280.848	Volume: 331.875
Hydrophobic surface: 537.182	Hydrophilic surface: 88.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.