MMsINC Database Search


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

MMsINC code: MMs03067167

Type: Ionized
Formula: C₁₈H₁₅FNO₂-

SMILES:

Fc1ccc(cc1)-c1[nH]c2c(ccc(C)c2C)c1CC(=O)[O-]

InChI:

InChI=1/C18H16FNO2/c1-10-3-8-14-15(9-16(21)22)18(20-17(14)11(10)2)12-4-6-13(19)7-5-12/h3-8,20H,9H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7355 kcal/mol

Physical Properties
Molecular Weight: 296.321 g/mol	logS: -5.29065	SlogP: 2.88321	Reactive groups: 0

Topological Properties
Globularity: 0.0544022	Sterimol/B1: 3.08946	Sterimol/B2: 3.1759	Sterimol/B3: 3.87124
Sterimol/B4: 6.70423	Sterimol/L: 15.1263

Surface and Volume Properties
Accessible surface: 513	Positive charged surface: 253.791	Negative charged surface: 254.48	Volume: 283
Hydrophobic surface: 427.961	Hydrophilic surface: 85.039

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:

MMs03067166
PUBCHEM-ZINC03742180