MMsINC Database Search


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

MMsINC code: MMs00547756

Type: Neutral
Formula: C₁₆H₁₂FNO₃

SMILES:

Fc1ccccc1CN1Cc2c(c(ccc2)C(O)=O)C1=O

InChI:

InChI=1/C16H12FNO3/c17-13-7-2-1-4-10(13)8-18-9-11-5-3-6-12(16(20)21)14(11)15(18)19/h1-7H,8-9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9882 kcal/mol

Physical Properties
Molecular Weight: 285.274 g/mol	logS: -3.5797	SlogP: 3.2127	Reactive groups: 0

Topological Properties
Globularity: 0.111747	Sterimol/B1: 2.73519	Sterimol/B2: 4.10039	Sterimol/B3: 4.78216
Sterimol/B4: 5.41246	Sterimol/L: 13.113

Surface and Volume Properties
Accessible surface: 481.022	Positive charged surface: 287.734	Negative charged surface: 193.289	Volume: 255.75
Hydrophobic surface: 362.536	Hydrophilic surface: 118.486

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00547757
CHEMBLOCK-ZINC04343042