MMsINC Database Search


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MMsINC code: MMs00013541

Type: Neutral
Formula: C₁₃H₉F₂NO₄

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)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2779 kcal/mol

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

Topological Properties
Globularity: 0.0286287	Sterimol/B1: 2.81051	Sterimol/B2: 2.94437	Sterimol/B3: 3.13639
Sterimol/B4: 7.68894	Sterimol/L: 12.9186

Surface and Volume Properties
Accessible surface: 439.238	Positive charged surface: 245.384	Negative charged surface: 193.854	Volume: 223.25
Hydrophobic surface: 275.33	Hydrophilic surface: 163.908

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

MMs00013542
ACROSORGANICS-ZINC02387075