MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01270142

Type: Neutral
Formula: C₁₆H₁₅FN₂O₄

SMILES:

Fc1cc(OC(C(=O)Nc2ccc(cc2)C)C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C16H15FN2O4/c1-10-3-6-13(7-4-10)18-16(20)11(2)23-15-9-12(17)5-8-14(15)19(21)22/h3-9,11H,1-2H3,(H,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.406 kcal/mol

Physical Properties
Molecular Weight: 318.304 g/mol	logS: -5.31803	SlogP: 3.44832	Reactive groups: 0

Topological Properties
Globularity: 0.0441557	Sterimol/B1: 2.62684	Sterimol/B2: 4.32057	Sterimol/B3: 4.66235
Sterimol/B4: 4.85789	Sterimol/L: 17.1783

Surface and Volume Properties
Accessible surface: 547.52	Positive charged surface: 274.377	Negative charged surface: 273.143	Volume: 282.625
Hydrophobic surface: 419.478	Hydrophilic surface: 128.042

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.