MMsINC Database Search


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MMsINC code: MMs02290460

Type: Neutral
Formula: C₁₁H₁₅FN₂O₄

SMILES:

FCC1(OC(N2C=C(C)C(=O)NC2=O)CC1)CO

InChI:

InChI=1/C11H15FN2O4/c1-7-4-14(10(17)13-9(7)16)8-2-3-11(5-12,6-15)18-8/h4,8,15H,2-3,5-6H2,1H3,(H,13,16,17)/t8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0006 kcal/mol

Physical Properties
Molecular Weight: 258.249 g/mol	logS: -1.02091	SlogP: 0.2791	Reactive groups: 1

Topological Properties
Globularity: 0.113507	Sterimol/B1: 2.12233	Sterimol/B2: 3.36496	Sterimol/B3: 3.45939
Sterimol/B4: 6.77439	Sterimol/L: 12.5902

Surface and Volume Properties
Accessible surface: 441.34	Positive charged surface: 294.953	Negative charged surface: 146.387	Volume: 223.875
Hydrophobic surface: 258.718	Hydrophilic surface: 182.622

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.