MMsINC Database Search


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MMsINC code: MMs02247224

Type: Neutral
Formula: C₉H₁₀FNO₄

SMILES:

Fc1cc(cc(O)c1O)CC(N)C(O)=O

InChI:

InChI=1/C9H10FNO4/c10-5-1-4(2-6(11)9(14)15)3-7(12)8(5)13/h1,3,6,12-13H,2,11H2,(H,14,15)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1711 kcal/mol

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

Topological Properties
Globularity: 0.0773338	Sterimol/B1: 2.73115	Sterimol/B2: 2.94123	Sterimol/B3: 3.19339
Sterimol/B4: 5.19092	Sterimol/L: 12.2395

Surface and Volume Properties
Accessible surface: 393.003	Positive charged surface: 235.923	Negative charged surface: 157.08	Volume: 179.375
Hydrophobic surface: 158.542	Hydrophilic surface: 234.461

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.