MMsINC Database Search


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MMsINC code: MMs02247223

Type: Neutral
Formula: C₉H₁₀FNO₄

SMILES:

Fc1c(O)c(O)ccc1CC(N)C(O)=O

InChI:

InChI=1/C9H10FNO4/c10-7-4(3-5(11)9(14)15)1-2-6(12)8(7)13/h1-2,5,12-13H,3,11H2,(H,14,15)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7124 kcal/mol

Physical Properties
Molecular Weight: 215.18 g/mol	logS: -0.67819	SlogP: 0.19127	Reactive groups: 0

Topological Properties
Globularity: 0.09142	Sterimol/B1: 2.34112	Sterimol/B2: 2.52007	Sterimol/B3: 3.96866
Sterimol/B4: 5.22946	Sterimol/L: 12.2799

Surface and Volume Properties
Accessible surface: 392.563	Positive charged surface: 236.274	Negative charged surface: 156.289	Volume: 179
Hydrophobic surface: 156.806	Hydrophilic surface: 235.757

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: no related molecules available.