MMsINC Database Search


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MMsINC code: MMs00004047

Type: Neutral
Formula: C₉H₁₀FNO₂

SMILES:

Fc1ccc(cc1)CC(N)C(O)=O

InChI:

InChI=1/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4664 kcal/mol

Physical Properties
Molecular Weight: 183.182 g/mol	logS: -1.40209	SlogP: 0.78007	Reactive groups: 0

Topological Properties
Globularity: 0.0736754	Sterimol/B1: 2.41877	Sterimol/B2: 2.49541	Sterimol/B3: 3.50519
Sterimol/B4: 4.76877	Sterimol/L: 12.0766

Surface and Volume Properties
Accessible surface: 360.62	Positive charged surface: 196.582	Negative charged surface: 164.038	Volume: 166.375
Hydrophobic surface: 224.148	Hydrophilic surface: 136.472

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