MMsINC Database Search


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MMsINC code: MMs00003396

Type: Ionized
Formula: C₁₃H₈F₂NO₄-

SMILES:

Fc1c2OCC(N3C=C(C(=O)[O-])C(=O)c(cc1F)c23)C

InChI:

InChI=1/C13H9F2NO4/c1-5-4-20-12-9(15)8(14)2-6-10(12)16(5)3-7(11(6)17)13(18)19/h2-3,5H,4H2,1H3,(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)=57.7642 kcal/mol

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

Topological Properties
Globularity: 0.129694	Sterimol/B1: 2.13338	Sterimol/B2: 2.24874	Sterimol/B3: 4.65574
Sterimol/B4: 8.27515	Sterimol/L: 11.3012

Surface and Volume Properties
Accessible surface: 433.495	Positive charged surface: 208.209	Negative charged surface: 225.286	Volume: 219.875
Hydrophobic surface: 273.375	Hydrophilic surface: 160.12

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:

MMs00003395
ACROSORGANICS-ZINC00057096