MMsINC Database Search


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MMsINC code: MMs01618232

Type: Neutral
Formula: C₁₅H₁₃FN₂O₄

SMILES:

Fc1ccc(cc1NC(=O)COc1ccccc1[N+](=O)[O-])C

InChI:

InChI=1/C15H13FN2O4/c1-10-6-7-11(16)12(8-10)17-15(19)9-22-14-5-3-2-4-13(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)=104.571 kcal/mol

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

Topological Properties
Globularity: 0.0150449	Sterimol/B1: 2.2069	Sterimol/B2: 2.99944	Sterimol/B3: 3.10849
Sterimol/B4: 6.82404	Sterimol/L: 16.3861

Surface and Volume Properties
Accessible surface: 525.659	Positive charged surface: 270.937	Negative charged surface: 254.722	Volume: 265.625
Hydrophobic surface: 411.092	Hydrophilic surface: 114.567

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.