MMsINC Database Search


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MMsINC code: MMs02498304

Type: Neutral
Formula: C₁₀H₁₃FN₂O₄

SMILES:

FC1CC(OC1N1C=C(C)C(=O)NC1=O)CO

InChI:

InChI=1/C10H13FN2O4/c1-5-3-13(10(16)12-8(5)15)9-7(11)2-6(4-14)17-9/h3,6-7,9,14H,2,4H2,1H3,(H,12,15,16)/t6-,7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8155 kcal/mol

Physical Properties
Molecular Weight: 244.222 g/mol	logS: -0.81914	SlogP: 0.3073	Reactive groups: 0

Topological Properties
Globularity: 0.123598	Sterimol/B1: 2.63364	Sterimol/B2: 3.46208	Sterimol/B3: 4.23338
Sterimol/B4: 4.51947	Sterimol/L: 12.9046

Surface and Volume Properties
Accessible surface: 426.946	Positive charged surface: 271.522	Negative charged surface: 155.424	Volume: 204
Hydrophobic surface: 227.637	Hydrophilic surface: 199.309

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.