MMsINC Database Search


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

MMsINC code: MMs01001686

Type: Neutral
Formula: C₁₅H₁₅FN₂O₂

SMILES:

Fc1cc(ccc1)-c1nc(c2n1CCCCC2)C(O)=O

InChI:

InChI=1/C15H15FN2O2/c16-11-6-4-5-10(9-11)14-17-13(15(19)20)12-7-2-1-3-8-18(12)14/h4-6,9H,1-3,7-8H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9123 kcal/mol

Physical Properties
Molecular Weight: 274.295 g/mol	logS: -3.92817	SlogP: 3.38017	Reactive groups: 0

Topological Properties
Globularity: 0.0730324	Sterimol/B1: 2.21493	Sterimol/B2: 3.49665	Sterimol/B3: 4.02324
Sterimol/B4: 7.70567	Sterimol/L: 12.7401

Surface and Volume Properties
Accessible surface: 473.584	Positive charged surface: 292.135	Negative charged surface: 181.45	Volume: 251.5
Hydrophobic surface: 366.918	Hydrophilic surface: 106.666

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01001687
CHEMDIV-ZINC06723811