MMsINC Database Search


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

MMsINC code: MMs01225537

Type: Neutral
Formula: C₁₅H₁₈FNO₃

SMILES:

Fc1ccc(cc1)C(OCC(=O)NC1CCCCC1)=O

InChI:

InChI=1/C15H18FNO3/c16-12-8-6-11(7-9-12)15(19)20-10-14(18)17-13-4-2-1-3-5-13/h6-9,13H,1-5,10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8902 kcal/mol

Physical Properties
Molecular Weight: 279.311 g/mol	logS: -3.7053	SlogP: 2.4314	Reactive groups: 0

Topological Properties
Globularity: 0.0316534	Sterimol/B1: 2.99947	Sterimol/B2: 3.04599	Sterimol/B3: 3.53858
Sterimol/B4: 5.21573	Sterimol/L: 17.4294

Surface and Volume Properties
Accessible surface: 525.78	Positive charged surface: 339.596	Negative charged surface: 186.184	Volume: 263.75
Hydrophobic surface: 444.73	Hydrophilic surface: 81.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.