MMsINC Database Search


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

MMsINC code: MMs01195408

Type: Tautomer
Formula: C₁₉H₁₈FNO₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0227 kcal/mol

Physical Properties
Molecular Weight: 327.355 g/mol	logS: -4.33335	SlogP: 5.0004	Reactive groups: 0

Topological Properties
Globularity: 0.0199179	Sterimol/B1: 2.48236	Sterimol/B2: 3.31894	Sterimol/B3: 5.02978
Sterimol/B4: 5.93382	Sterimol/L: 17.3564

Surface and Volume Properties
Accessible surface: 575.116	Positive charged surface: 324.377	Negative charged surface: 244.9	Volume: 309.75
Hydrophobic surface: 460.121	Hydrophilic surface: 114.995

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01195407
COMGENEX-ZINC06724811