MMsINC Database Search


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MMsINC code: MMs00585839

Type: Neutral
Formula: C₁₅H₁₃FN₂O₄

SMILES:

Fc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(cc1)C

InChI:

InChI=1/C15H13FN2O4/c1-10-2-5-12(6-3-10)22-9-15(19)17-14-8-11(18(20)21)4-7-13(14)16/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)=97.6046 kcal/mol

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

Topological Properties
Globularity: 0.0122541	Sterimol/B1: 2.61771	Sterimol/B2: 2.63608	Sterimol/B3: 4.40136
Sterimol/B4: 4.99099	Sterimol/L: 17.3742

Surface and Volume Properties
Accessible surface: 540.05	Positive charged surface: 264.585	Negative charged surface: 275.465	Volume: 265.75
Hydrophobic surface: 404.153	Hydrophilic surface: 135.897

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.