MMsINC Database Search


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

CHEMDIV-ZINC04877920

MMsINC code: MMs00959749

Type: Ionized
Formula: C₂₁H₁₈FN₂O₆-

SMILES:

Fc1ccc(N2C(=O)C3C(C(NC3c3ccc(OC)cc3OC)C(=O)[O-])C2=O)cc1

InChI:

InChI=1/C21H19FN2O6/c1-29-12-7-8-13(14(9-12)30-2)17-15-16(18(23-17)21(27)28)20(26)24(19(15)25)11-5-3-10(22)4-6-11/h3-9,15-18,23H,1-2H3,(H,27,28)/p-1/t15-,16+,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8972 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.381 g/mol	logS: -3.8658	SlogP: 0.507	Reactive groups: 0

Topological Properties
Globularity: 0.0860164	Sterimol/B1: 2.50624	Sterimol/B2: 4.51443	Sterimol/B3: 5.93999
Sterimol/B4: 5.98864	Sterimol/L: 18.0702

Surface and Volume Properties
Accessible surface: 617.473	Positive charged surface: 384.418	Negative charged surface: 233.056	Volume: 359.875
Hydrophobic surface: 478.605	Hydrophilic surface: 138.868

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

Parent related molecule:

MMs00959748
CHEMDIV-ZINC04877920