MMsINC Database Search


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MMsINC code: MMs03786760

Type: Neutral
Formula: C₁₁H₁₄FNO₃

SMILES:

FCCOc1ccc(cc1)CC(N)C(O)=O

InChI:

InChI=1/C11H14FNO3/c12-5-6-16-9-3-1-8(2-4-9)7-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6897 kcal/mol

Physical Properties
Molecular Weight: 227.235 g/mol	logS: -1.48118	SlogP: 0.98927	Reactive groups: 1

Topological Properties
Globularity: 0.0438792	Sterimol/B1: 2.32328	Sterimol/B2: 2.67251	Sterimol/B3: 3.76118
Sterimol/B4: 4.85286	Sterimol/L: 14.6761

Surface and Volume Properties
Accessible surface: 441.046	Positive charged surface: 276.177	Negative charged surface: 164.87	Volume: 209.25
Hydrophobic surface: 262.552	Hydrophilic surface: 178.494

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.