MMsINC Database Search


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MMsINC code: MMs03781584

Type: Neutral
Formula: C₁₀H₁₅FN₂O₄

SMILES:

FCC(OC(N1C=C(C)C(=O)NC1=O)C)CO

InChI:

InChI=1/C10H15FN2O4/c1-6-4-13(10(16)12-9(6)15)7(2)17-8(3-11)5-14/h4,7-8,14H,3,5H2,1-2H3,(H,12,15,16)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0892 kcal/mol

Physical Properties
Molecular Weight: 246.238 g/mol	logS: -0.79574	SlogP: 0.135	Reactive groups: 1

Topological Properties
Globularity: 0.171964	Sterimol/B1: 2.64748	Sterimol/B2: 3.7082	Sterimol/B3: 3.90537
Sterimol/B4: 5.38934	Sterimol/L: 12.4435

Surface and Volume Properties
Accessible surface: 444.958	Positive charged surface: 301.14	Negative charged surface: 143.818	Volume: 216.75
Hydrophobic surface: 251.143	Hydrophilic surface: 193.815

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.