MMsINC Database Search


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MMsINC code: MMs03779636

Type: Neutral
Formula: C₁₀H₁₁FN₂O₄

SMILES:

FC1=CC(OC1CO)N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C10H11FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h2-3,7-8,14H,4H2,1H3,(H,12,15,16)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8022 kcal/mol

Physical Properties
Molecular Weight: 242.206 g/mol	logS: -1.18874	SlogP: 0.1215	Reactive groups: 0

Topological Properties
Globularity: 0.187109	Sterimol/B1: 2.78243	Sterimol/B2: 3.59978	Sterimol/B3: 4.51172
Sterimol/B4: 5.01242	Sterimol/L: 10.9676

Surface and Volume Properties
Accessible surface: 401.357	Positive charged surface: 239.385	Negative charged surface: 161.971	Volume: 198.875
Hydrophobic surface: 230.144	Hydrophilic surface: 171.213

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.