MMsINC Database Search


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

MMsINC code: MMs02109463

Type: Neutral
Formula: C₁₈H₁₁FN₂O₃

SMILES:

Fc1ccc(cc1)C(Oc1ccc(cc1)-c1nc(ccn1)C=O)=O

InChI:

InChI=1/C18H11FN2O3/c19-14-5-1-13(2-6-14)18(23)24-16-7-3-12(4-8-16)17-20-10-9-15(11-22)21-17/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3562 kcal/mol

Physical Properties
Molecular Weight: 322.295 g/mol	logS: -5.54147	SlogP: 3.3144	Reactive groups: 1

Topological Properties
Globularity: 0.0311352	Sterimol/B1: 2.68101	Sterimol/B2: 3.08125	Sterimol/B3: 4.14424
Sterimol/B4: 5.68541	Sterimol/L: 18.9012

Surface and Volume Properties
Accessible surface: 556.508	Positive charged surface: 302.873	Negative charged surface: 249.447	Volume: 286.125
Hydrophobic surface: 431.628	Hydrophilic surface: 124.88

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.