MMsINC Database Search


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MMsINC code: MMs03549393

Type: Neutral
Formula: C₂₀H₁₇FN₂O₄

SMILES:

Fc1ccc(-n2c(C)c(cc2C)C(=O)COc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C20H17FN2O4/c1-13-11-19(14(2)22(13)16-5-3-15(21)4-6-16)20(24)12-27-18-9-7-17(8-10-18)23(25)26/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.894 kcal/mol

Physical Properties
Molecular Weight: 368.364 g/mol	logS: -5.40759	SlogP: 4.40314	Reactive groups: 0

Topological Properties
Globularity: 0.0228233	Sterimol/B1: 2.13871	Sterimol/B2: 3.04307	Sterimol/B3: 3.60264
Sterimol/B4: 7.00405	Sterimol/L: 20.7625

Surface and Volume Properties
Accessible surface: 620.094	Positive charged surface: 299.261	Negative charged surface: 320.833	Volume: 334.5
Hydrophobic surface: 493.622	Hydrophilic surface: 126.472

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.