MMsINC Database Search


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MMsINC code: MMs03039537

Type: Neutral
Formula: C₁₁H₁₄FNO₃

SMILES:

Fc1cc(ccc1OC)C(N)C(OCC)=O

InChI:

InChI=1/C11H14FNO3/c1-3-16-11(14)10(13)7-4-5-9(15-2)8(12)6-7/h4-6,10H,3,13H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6784 kcal/mol

Physical Properties
Molecular Weight: 227.235 g/mol	logS: -2.13054	SlogP: 1.4927	Reactive groups: 0

Topological Properties
Globularity: 0.10702	Sterimol/B1: 2.11582	Sterimol/B2: 3.54745	Sterimol/B3: 3.61274
Sterimol/B4: 7.2833	Sterimol/L: 13.231

Surface and Volume Properties
Accessible surface: 447.713	Positive charged surface: 304.349	Negative charged surface: 143.364	Volume: 212.5
Hydrophobic surface: 332.744	Hydrophilic surface: 114.969

Pharmacophoric Properties
Hydrogen bond donors: 1	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.