MMsINC Database Search


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MMsINC code: MMs03779497

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.92593 kcal/mol

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

Topological Properties
Globularity: 0.0682537	Sterimol/B1: 2.11982	Sterimol/B2: 2.84137	Sterimol/B3: 3.32162
Sterimol/B4: 6.88045	Sterimol/L: 12.0061

Surface and Volume Properties
Accessible surface: 421.059	Positive charged surface: 254.195	Negative charged surface: 166.864	Volume: 200.5
Hydrophobic surface: 235.735	Hydrophilic surface: 185.324

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.