MMsINC Database Search


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

MMsINC code: MMs00013542

Type: Ionized
Formula: C₁₃H₈F₂NO₄-

SMILES:

Fc1c2OC(CN3C=C(C(=O)[O-])C(=O)c(cc1F)c23)C

InChI:

InChI=1/C13H9F2NO4/c1-5-3-16-4-7(13(18)19)11(17)6-2-8(14)9(15)12(20-5)10(6)16/h2,4-5H,3H2,1H3,(H,18,19)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.335 kcal/mol

Physical Properties
Molecular Weight: 280.206 g/mol	logS: -3.42088	SlogP: 0.3822	Reactive groups: 1

Topological Properties
Globularity: 0.0456287	Sterimol/B1: 2.80974	Sterimol/B2: 3.08029	Sterimol/B3: 3.85465
Sterimol/B4: 7.16767	Sterimol/L: 12.0759

Surface and Volume Properties
Accessible surface: 433.971	Positive charged surface: 209.971	Negative charged surface: 224	Volume: 220.75
Hydrophobic surface: 274.966	Hydrophilic surface: 159.005

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00013541
ACROSORGANICS-ZINC02387075