MMsINC Database Search


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MMsINC code: MMs00752192

Type: Neutral
Formula: C₁₁H₉F₂NO₃

SMILES:

Fc1cc(N2CC(CC2=O)C(O)=O)ccc1F

InChI:

InChI=1/C11H9F2NO3/c12-8-2-1-7(4-9(8)13)14-5-6(11(16)17)3-10(14)15/h1-2,4,6H,3,5H2,(H,16,17)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3643 kcal/mol

Physical Properties
Molecular Weight: 241.193 g/mol	logS: -1.85402	SlogP: 1.4023	Reactive groups: 0

Topological Properties
Globularity: 0.0300295	Sterimol/B1: 2.55506	Sterimol/B2: 3.10712	Sterimol/B3: 3.11613
Sterimol/B4: 5.32115	Sterimol/L: 13.7272

Surface and Volume Properties
Accessible surface: 404.603	Positive charged surface: 209.991	Negative charged surface: 194.612	Volume: 192.5
Hydrophobic surface: 276.818	Hydrophilic surface: 127.785

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00752193
CHEMBRIDGE-ZINC03104987