MMsINC Database Search


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

MMsINC code: MMs03193626

Type: Neutral
Formula: C₁₆H₁₈FNO

SMILES:

Fc1ccc(cc1)CNC(C(O)c1ccccc1)C

InChI:

InChI=1/C16H18FNO/c1-12(16(19)14-5-3-2-4-6-14)18-11-13-7-9-15(17)10-8-13/h2-10,12,16,18-19H,11H2,1H3/t12-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9555 kcal/mol

Physical Properties
Molecular Weight: 259.324 g/mol	logS: -3.31293	SlogP: 3.3993	Reactive groups: 0

Topological Properties
Globularity: 0.115572	Sterimol/B1: 2.04992	Sterimol/B2: 3.26464	Sterimol/B3: 3.8082
Sterimol/B4: 8.6416	Sterimol/L: 13.1204

Surface and Volume Properties
Accessible surface: 493.818	Positive charged surface: 278.074	Negative charged surface: 215.744	Volume: 262.75
Hydrophobic surface: 433.304	Hydrophilic surface: 60.514

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03193627
PUBCHEM-ZINC05050088