MMsINC Database Search


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MMsINC code: MMs01614931

Type: Neutral
Formula: C₁₂H₁₃F₂NO₄

SMILES:

FC(F)Oc1ccc(cc1)C(=O)NCCCC(O)=O

InChI:

InChI=1/C12H13F2NO4/c13-12(14)19-9-5-3-8(4-6-9)11(18)15-7-1-2-10(16)17/h3-6,12H,1-2,7H2,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0143 kcal/mol

Physical Properties
Molecular Weight: 273.235 g/mol	logS: -1.74479	SlogP: 2.3025	Reactive groups: 0

Topological Properties
Globularity: 0.0138949	Sterimol/B1: 2.53722	Sterimol/B2: 2.63609	Sterimol/B3: 2.64006
Sterimol/B4: 5.8766	Sterimol/L: 16.9962

Surface and Volume Properties
Accessible surface: 484.404	Positive charged surface: 271.207	Negative charged surface: 213.197	Volume: 231.625
Hydrophobic surface: 258.141	Hydrophilic surface: 226.263

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01614932
ENAMINE-ZINC05446836