MMsINC Database Search


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MMsINC code: MMs03782764

Type: Neutral
Formula: C₉H₁₀F₂N₂O₄

SMILES:

FC1(F)CC(OC1N1C=CC(=O)NC1=O)CO

InChI:

InChI=1/C9H10F2N2O4/c10-9(11)3-5(4-14)17-7(9)13-2-1-6(15)12-8(13)16/h1-2,5,7,14H,3-4H2,(H,12,15,16)/t5-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8325 kcal/mol

Physical Properties
Molecular Weight: 248.185 g/mol	logS: -1.18184	SlogP: 0.2144	Reactive groups: 0

Topological Properties
Globularity: 0.0730249	Sterimol/B1: 2.5305	Sterimol/B2: 2.87664	Sterimol/B3: 3.35695
Sterimol/B4: 6.1146	Sterimol/L: 12.3634

Surface and Volume Properties
Accessible surface: 399.394	Positive charged surface: 230.64	Negative charged surface: 168.754	Volume: 192.5
Hydrophobic surface: 180.629	Hydrophilic surface: 218.765

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.