MMsINC Database Search


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

MMsINC code: MMs01195407

Type: Neutral
Formula: C₁₉H₁₇FNO₃-

SMILES:

Fc1ccccc1COc1c2cc(n(c2ccc1)CCC)C(=O)[O-]

InChI:

InChI=1/C19H18FNO3/c1-2-10-21-16-8-5-9-18(14(16)11-17(21)19(22)23)24-12-13-6-3-4-7-15(13)20/h3-9,11H,2,10,12H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3386 kcal/mol

Physical Properties
Molecular Weight: 326.347 g/mol	logS: -4.5938	SlogP: 3.6657	Reactive groups: 0

Topological Properties
Globularity: 0.0205154	Sterimol/B1: 2.47403	Sterimol/B2: 3.38061	Sterimol/B3: 5.35612
Sterimol/B4: 5.7525	Sterimol/L: 17.4419

Surface and Volume Properties
Accessible surface: 574.473	Positive charged surface: 307.231	Negative charged surface: 261.677	Volume: 309.25
Hydrophobic surface: 467.323	Hydrophilic surface: 107.15

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01195408
COMGENEX-ZINC06724811