MMsINC Database Search


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MMsINC code: MMs02034969

Type: Neutral
Formula: C₁₆H₁₅FN₂O₄

SMILES:

Fc1ccc(OC(C(=O)Nc2cc(C)c([N+](=O)[O-])cc2)C)cc1

InChI:

InChI=1/C16H15FN2O4/c1-10-9-13(5-8-15(10)19(21)22)18-16(20)11(2)23-14-6-3-12(17)4-7-14/h3-9,11H,1-2H3,(H,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.779 kcal/mol

Physical Properties
Molecular Weight: 318.304 g/mol	logS: -5.00458	SlogP: 3.44832	Reactive groups: 0

Topological Properties
Globularity: 0.0500547	Sterimol/B1: 2.21658	Sterimol/B2: 2.26166	Sterimol/B3: 4.92638
Sterimol/B4: 5.64961	Sterimol/L: 18.0266

Surface and Volume Properties
Accessible surface: 554.106	Positive charged surface: 270.783	Negative charged surface: 283.323	Volume: 280.875
Hydrophobic surface: 417.41	Hydrophilic surface: 136.696

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.