MMsINC Database Search


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MMsINC code: MMs03202039

Type: Neutral
Formula: C₆H₁₃FN₂O₂

SMILES:

FCC(N)(CCCN)C(O)=O

InChI:

InChI=1/C6H13FN2O2/c7-4-6(9,5(10)11)2-1-3-8/h1-4,8-9H2,(H,10,11)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7159 kcal/mol

Physical Properties
Molecular Weight: 164.18 g/mol	logS: 0.30367	SlogP: -0.5231	Reactive groups: 1

Topological Properties
Globularity: 0.169179	Sterimol/B1: 3.26053	Sterimol/B2: 3.39235	Sterimol/B3: 3.40815
Sterimol/B4: 3.58396	Sterimol/L: 11.5434

Surface and Volume Properties
Accessible surface: 346.319	Positive charged surface: 245.918	Negative charged surface: 100.401	Volume: 150.125
Hydrophobic surface: 121.705	Hydrophilic surface: 224.614

Pharmacophoric Properties
Hydrogen bond donors: 4	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.