MMsINC Database Search


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

MMsINC code: MMs02604747

Type: Neutral
Formula: C₁₇H₁₁FN₂O₄

SMILES:

Fc1ccc(Nc2c3cc(ccc3ncc2C(O)=O)C(O)=O)cc1

InChI:

InChI=1/C17H11FN2O4/c18-10-2-4-11(5-3-10)20-15-12-7-9(16(21)22)1-6-14(12)19-8-13(15)17(23)24/h1-8H,(H,19,20)(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9227 kcal/mol

Physical Properties
Molecular Weight: 326.283 g/mol	logS: -3.82752	SlogP: 3.5139	Reactive groups: 0

Topological Properties
Globularity: 0.142991	Sterimol/B1: 2.56199	Sterimol/B2: 3.08755	Sterimol/B3: 5.32282
Sterimol/B4: 7.47091	Sterimol/L: 12.2458

Surface and Volume Properties
Accessible surface: 515.669	Positive charged surface: 289.333	Negative charged surface: 223.554	Volume: 277.125
Hydrophobic surface: 306.244	Hydrophilic surface: 209.425

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02604748
OTAVA-ZINC05610186