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MMsINC code: MMs01684313

Type: Neutral
Formula: C₁₇H₁₉FN₂O₄

SMILES:

Fc1ccc(cc1)C(NCC(O)COc1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C17H19FN2O4/c1-12(13-5-7-14(18)8-6-13)19-10-16(21)11-24-17-4-2-3-15(9-17)20(22)23/h2-9,12,16,19,21H,10-11H2,1H3/t12-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0884 kcal/mol

Physical Properties
Molecular Weight: 334.347 g/mol	logS: -4.17998	SlogP: 2.9199	Reactive groups: 0

Topological Properties
Globularity: 0.0442074	Sterimol/B1: 2.28142	Sterimol/B2: 2.45869	Sterimol/B3: 5.18246
Sterimol/B4: 6.2322	Sterimol/L: 19.7913

Surface and Volume Properties
Accessible surface: 593.721	Positive charged surface: 309.359	Negative charged surface: 284.362	Volume: 307.5
Hydrophobic surface: 441.244	Hydrophilic surface: 152.477

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01684314
ENAMINE-ZINC06603054