MMsINC Database Search


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MMsINC code: MMs02126536

Type: Neutral
Formula: C₁₁H₁₀F₃NO₃

SMILES:

Fc1c(F)c(F)ccc1NC(=O)CCCC(O)=O

InChI:

InChI=1/C11H10F3NO3/c12-6-4-5-7(11(14)10(6)13)15-8(16)2-1-3-9(17)18/h4-5H,1-3H2,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4965 kcal/mol

Physical Properties
Molecular Weight: 261.199 g/mol	logS: -2.43336	SlogP: 2.2973	Reactive groups: 0

Topological Properties
Globularity: 0.0182821	Sterimol/B1: 2.44804	Sterimol/B2: 2.93288	Sterimol/B3: 3.14073
Sterimol/B4: 4.97221	Sterimol/L: 15.7196

Surface and Volume Properties
Accessible surface: 449.134	Positive charged surface: 242.599	Negative charged surface: 206.535	Volume: 208.875
Hydrophobic surface: 311.503	Hydrophilic surface: 137.631

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

MMs02126537
MAYBRIDGE-ZINC00031585