MMsINC Database Search


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

MMsINC code: MMs03143844

Type: Neutral
Formula: C₁₆H₁₁FN₂O₃

SMILES:

Fc1ccc(cc1)CC1=Nc2cc(ccc2NC1=O)C(O)=O

InChI:

InChI=1/C16H11FN2O3/c17-11-4-1-9(2-5-11)7-14-15(20)19-12-6-3-10(16(21)22)8-13(12)18-14/h1-6,8H,7H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.859 kcal/mol

Physical Properties
Molecular Weight: 298.273 g/mol	logS: -4.2852	SlogP: 2.79117	Reactive groups: 0

Topological Properties
Globularity: 0.077364	Sterimol/B1: 2.42265	Sterimol/B2: 4.81699	Sterimol/B3: 4.93124
Sterimol/B4: 5.93389	Sterimol/L: 12.9313

Surface and Volume Properties
Accessible surface: 499.301	Positive charged surface: 278.998	Negative charged surface: 220.302	Volume: 259.375
Hydrophobic surface: 329.56	Hydrophilic surface: 169.741

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03143845
PUBCHEM-ZINC04635029