MMsINC Database Search


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

MMsINC code: MMs02840430

Type: Neutral
Formula: C₁₆H₁₂FNO₃

SMILES:

Fc1ccc(cc1)-c1oc2cc(ccc2n1)C(C(O)=O)C

InChI:

InChI=1/C16H12FNO3/c1-9(16(19)20)11-4-7-13-14(8-11)21-15(18-13)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5952 kcal/mol

Physical Properties
Molecular Weight: 285.274 g/mol	logS: -5.22817	SlogP: 3.822	Reactive groups: 0

Topological Properties
Globularity: 0.037898	Sterimol/B1: 2.36445	Sterimol/B2: 3.64074	Sterimol/B3: 4.66158
Sterimol/B4: 5.0266	Sterimol/L: 16.755

Surface and Volume Properties
Accessible surface: 503.514	Positive charged surface: 280.404	Negative charged surface: 223.11	Volume: 254.875
Hydrophobic surface: 358.514	Hydrophilic surface: 145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02840431
PUBCHEM-ZINC01997828