MMsINC Database Search


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

MMsINC code: MMs03143845

Type: Ionized
Formula: C₁₆H₁₀FN₂O₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7468 kcal/mol

Physical Properties
Molecular Weight: 297.265 g/mol	logS: -4.54565	SlogP: 1.45647	Reactive groups: 0

Topological Properties
Globularity: 0.0739868	Sterimol/B1: 2.43131	Sterimol/B2: 4.85887	Sterimol/B3: 5.52406
Sterimol/B4: 5.67957	Sterimol/L: 13.96

Surface and Volume Properties
Accessible surface: 506.6	Positive charged surface: 251.03	Negative charged surface: 255.57	Volume: 261.75
Hydrophobic surface: 341.219	Hydrophilic surface: 165.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03143844
PUBCHEM-ZINC04635029