MMsINC Database Search


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MMsINC code: MMs00003395

Type: Neutral
Formula: C₁₃H₉F₂NO₄

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)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1521 kcal/mol

Physical Properties
Molecular Weight: 281.214 g/mol	logS: -3.16043	SlogP: 1.7169	Reactive groups: 1

Topological Properties
Globularity: 0.0894035	Sterimol/B1: 2.07924	Sterimol/B2: 2.24933	Sterimol/B3: 4.58882
Sterimol/B4: 8.32573	Sterimol/L: 11.8198

Surface and Volume Properties
Accessible surface: 433.946	Positive charged surface: 243.522	Negative charged surface: 190.424	Volume: 221.375
Hydrophobic surface: 276.709	Hydrophilic surface: 157.237

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs00003396
ACROSORGANICS-ZINC00057096