MMsINC Database Search


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MMsINC code: MMs01494815

Type: Neutral
Formula: C₁₅H₁₅FN₂O₄

SMILES:

Fc1cc(OCC(=O)c2cc(n(C)c2C)C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C15H15FN2O4/c1-9-6-12(10(2)17(9)3)14(19)8-22-15-7-11(16)4-5-13(15)18(20)21/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6403 kcal/mol

Physical Properties
Molecular Weight: 306.293 g/mol	logS: -3.58373	SlogP: 3.31014	Reactive groups: 0

Topological Properties
Globularity: 0.0107787	Sterimol/B1: 2.37217	Sterimol/B2: 2.50744	Sterimol/B3: 2.51157
Sterimol/B4: 7.15336	Sterimol/L: 15.4321

Surface and Volume Properties
Accessible surface: 527.665	Positive charged surface: 287.895	Negative charged surface: 239.77	Volume: 273.375
Hydrophobic surface: 415.272	Hydrophilic surface: 112.393

Pharmacophoric Properties
Hydrogen bond donors: 0	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.