MMsINC Database Search


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

MMsINC code: MMs01182849

Type: Neutral
Formula: C₁₂H₁₁FN₂O₄

SMILES:

Fc1cc(ccc1)C1=NOC(C1)C(=O)NCC(O)=O

InChI:

InChI=1/C12H11FN2O4/c13-8-3-1-2-7(4-8)9-5-10(19-15-9)12(18)14-6-11(16)17/h1-4,10H,5-6H2,(H,14,18)(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3763 kcal/mol

Physical Properties
Molecular Weight: 266.228 g/mol	logS: -2.41149	SlogP: 0.5195	Reactive groups: 0

Topological Properties
Globularity: 0.0943272	Sterimol/B1: 2.16858	Sterimol/B2: 4.26114	Sterimol/B3: 4.76819
Sterimol/B4: 4.86501	Sterimol/L: 14.3358

Surface and Volume Properties
Accessible surface: 475.285	Positive charged surface: 253.104	Negative charged surface: 222.181	Volume: 226
Hydrophobic surface: 278.118	Hydrophilic surface: 197.167

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

MMs01182850
COMGENEX-ZINC06688091