MMsINC Database Search


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MMsINC code: MMs01514435

Type: Neutral
Formula: C₁₅H₁₃FN₂O₄

SMILES:

Fc1cc(OCC(=O)Nc2cc(ccc2)C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C15H13FN2O4/c1-10-3-2-4-12(7-10)17-15(19)9-22-14-8-11(16)5-6-13(14)18(20)21/h2-8H,9H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9474 kcal/mol

Physical Properties
Molecular Weight: 304.277 g/mol	logS: -4.99082	SlogP: 3.05982	Reactive groups: 0

Topological Properties
Globularity: 0.0191301	Sterimol/B1: 2.25618	Sterimol/B2: 3.47761	Sterimol/B3: 3.51962
Sterimol/B4: 5.94176	Sterimol/L: 16.9533

Surface and Volume Properties
Accessible surface: 526.461	Positive charged surface: 268.398	Negative charged surface: 258.063	Volume: 263.75
Hydrophobic surface: 407.472	Hydrophilic surface: 118.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.