MMsINC Database Search


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MMsINC code: MMs02339064

Type: Neutral
Formula: C₁₁H₁₄FNO₂

SMILES:

FC(C(NC(OC)=O)c1ccccc1)C

InChI:

InChI=1/C11H14FNO2/c1-8(12)10(13-11(14)15-2)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,14)/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1931 kcal/mol

Physical Properties
Molecular Weight: 211.236 g/mol	logS: -2.25873	SlogP: 2.9571	Reactive groups: 0

Topological Properties
Globularity: 0.12673	Sterimol/B1: 2.35721	Sterimol/B2: 2.7349	Sterimol/B3: 4.05147
Sterimol/B4: 6.06846	Sterimol/L: 12.9634

Surface and Volume Properties
Accessible surface: 426.293	Positive charged surface: 269.371	Negative charged surface: 156.922	Volume: 202.375
Hydrophobic surface: 331.473	Hydrophilic surface: 94.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.