MMsINC Database Search


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MMsINC code: MMs02439116

Type: Neutral
Formula: C₈H₁₄FNO₆

SMILES:

FCC(=O)NC1C(O)C(O)C(OC1O)CO

InChI:

InChI=1/C8H14FNO6/c9-1-4(12)10-5-7(14)6(13)3(2-11)16-8(5)15/h3,5-8,11,13-15H,1-2H2,(H,10,12)/t3-,5+,6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9503 kcal/mol

Physical Properties
Molecular Weight: 239.199 g/mol	logS: 0.55115	SlogP: -3.128	Reactive groups: 1

Topological Properties
Globularity: 0.274107	Sterimol/B1: 2.6296	Sterimol/B2: 3.15997	Sterimol/B3: 4.75948
Sterimol/B4: 5.62865	Sterimol/L: 11.7133

Surface and Volume Properties
Accessible surface: 419.242	Positive charged surface: 293.413	Negative charged surface: 125.829	Volume: 193
Hydrophobic surface: 143.333	Hydrophilic surface: 275.909

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.