MMsINC Database Search


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MMsINC code: MMs01462518

Type: Neutral
Formula: C₁₉H₁₇FN₂O₆

SMILES:

Fc1ccccc1\C=C\C(OC(C(=O)Nc1cc([N+](=O)[O-])ccc1OC)C)=O

InChI:

InChI=1/C19H17FN2O6/c1-12(28-18(23)10-7-13-5-3-4-6-15(13)20)19(24)21-16-11-14(22(25)26)8-9-17(16)27-2/h3-12H,1-2H3,(H,21,24)/b10-7+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.211 kcal/mol

Physical Properties
Molecular Weight: 388.351 g/mol	logS: -5.73166	SlogP: 3.3261	Reactive groups: 0

Topological Properties
Globularity: 0.0217295	Sterimol/B1: 2.32293	Sterimol/B2: 2.50414	Sterimol/B3: 3.95618
Sterimol/B4: 8.81628	Sterimol/L: 19.2419

Surface and Volume Properties
Accessible surface: 654.742	Positive charged surface: 338.389	Negative charged surface: 316.353	Volume: 337.5
Hydrophobic surface: 476.393	Hydrophilic surface: 178.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.