MMsINC Database Search


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

MMsINC code: MMs03072991

Type: Ionized
Formula: C₁₉H₁₇FNO₂-

SMILES:

Fc1cc2c([nH]c(-c3ccc(cc3)C(C)C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C19H18FNO2/c1-11(2)12-3-5-13(6-4-12)19-16(10-18(22)23)15-9-14(20)7-8-17(15)21-19/h3-9,11,21H,10H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.871 kcal/mol

Physical Properties
Molecular Weight: 310.348 g/mol	logS: -6.16062	SlogP: 3.38977	Reactive groups: 0

Topological Properties
Globularity: 0.0520313	Sterimol/B1: 2.23518	Sterimol/B2: 3.83855	Sterimol/B3: 4.36007
Sterimol/B4: 6.2157	Sterimol/L: 16.3331

Surface and Volume Properties
Accessible surface: 546.583	Positive charged surface: 293.507	Negative charged surface: 248.631	Volume: 302.125
Hydrophobic surface: 416.21	Hydrophilic surface: 130.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

Parent related molecule:

MMs03072990
PUBCHEM-ZINC03759880