MMsINC Database Search


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MMsINC code: MMs01271847

Type: Neutral
Formula: C₂₀H₁₄FNO₄

SMILES:

Fc1ccc(cc1)C(=O)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C20H14FNO4/c21-17-7-3-15(4-8-17)20(23)16-5-11-19(12-6-16)26-13-14-1-9-18(10-2-14)22(24)25/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.117 kcal/mol

Physical Properties
Molecular Weight: 351.333 g/mol	logS: -6.36118	SlogP: 4.8103	Reactive groups: 0

Topological Properties
Globularity: 0.0294971	Sterimol/B1: 2.31677	Sterimol/B2: 3.94507	Sterimol/B3: 4.43885
Sterimol/B4: 4.87855	Sterimol/L: 20.0496

Surface and Volume Properties
Accessible surface: 593.2	Positive charged surface: 265.426	Negative charged surface: 327.775	Volume: 314.625
Hydrophobic surface: 466.507	Hydrophilic surface: 126.693

Pharmacophoric Properties
Hydrogen bond donors: 0	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.