MMsINC Database Search


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MMsINC code: MMs03537970

Type: Neutral
Formula: C₁₀H₁₁F₂NO₄

SMILES:

FC(F)C(N)(Cc1cc(O)c(O)cc1)C(O)=O

InChI:

InChI=1/C10H11F2NO4/c11-8(12)10(13,9(16)17)4-5-1-2-6(14)7(15)3-5/h1-3,8,14-15H,4,13H2,(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0152 kcal/mol

Physical Properties
Molecular Weight: 247.197 g/mol	logS: -0.91132	SlogP: 1.10737	Reactive groups: 1

Topological Properties
Globularity: 0.111756	Sterimol/B1: 2.58456	Sterimol/B2: 2.90238	Sterimol/B3: 3.83499
Sterimol/B4: 5.33791	Sterimol/L: 12.8364

Surface and Volume Properties
Accessible surface: 406.241	Positive charged surface: 226.126	Negative charged surface: 180.115	Volume: 198.5
Hydrophobic surface: 130.274	Hydrophilic surface: 275.967

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs03537971
PUBCHEM-ZINC06091891