MMsINC Database Search


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MMsINC code: MMs02865079

Type: Ionized
Formula: C₈H₁₃FNO₃-

SMILES:

FCC(=O)NC(CC(C)C)C(=O)[O-]

InChI:

InChI=1/C8H14FNO3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4744 kcal/mol

Physical Properties
Molecular Weight: 190.194 g/mol	logS: -1.90251	SlogP: -0.7633	Reactive groups: 1

Topological Properties
Globularity: 0.232609	Sterimol/B1: 2.21403	Sterimol/B2: 3.30744	Sterimol/B3: 4.93493
Sterimol/B4: 6.05489	Sterimol/L: 10.4604

Surface and Volume Properties
Accessible surface: 384.515	Positive charged surface: 224.259	Negative charged surface: 160.257	Volume: 176.75
Hydrophobic surface: 174.944	Hydrophilic surface: 209.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02865078
PUBCHEM-ZINC02046624