MMsINC Database Search


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MMsINC code: MMs01508092

Type: Neutral
Formula: C₂₂H₁₆FNO₆

SMILES:

Fc1cc(ccc1OC)COC(=O)c1cc2c(cc1)C(=O)N(Cc1occc1)C2=O

InChI:

InChI=1/C22H16FNO6/c1-28-19-7-4-13(9-18(19)23)12-30-22(27)14-5-6-16-17(10-14)21(26)24(20(16)25)11-15-3-2-8-29-15/h2-10H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8309 kcal/mol

Physical Properties
Molecular Weight: 409.369 g/mol	logS: -5.94919	SlogP: 4.1133	Reactive groups: 0

Topological Properties
Globularity: 0.0482579	Sterimol/B1: 2.342	Sterimol/B2: 4.03941	Sterimol/B3: 4.34586
Sterimol/B4: 6.50502	Sterimol/L: 20.6338

Surface and Volume Properties
Accessible surface: 678.709	Positive charged surface: 382.164	Negative charged surface: 296.545	Volume: 359.375
Hydrophobic surface: 536.707	Hydrophilic surface: 142.002

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.