MMsINC Database Search


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

MMsINC code: MMs03348040

Type: Neutral
Formula: C₁₈H₁₇F₂NO₄

SMILES:

Fc1cccc(F)c1C(=O)NC(CC(O)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C18H17F2NO4/c1-2-25-12-8-6-11(7-9-12)15(10-16(22)23)21-18(24)17-13(19)4-3-5-14(17)20/h3-9,15H,2,10H2,1H3,(H,21,24)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8476 kcal/mol

Physical Properties
Molecular Weight: 349.333 g/mol	logS: -4.14422	SlogP: 3.4048	Reactive groups: 0

Topological Properties
Globularity: 0.0823216	Sterimol/B1: 2.56853	Sterimol/B2: 3.16262	Sterimol/B3: 4.12989
Sterimol/B4: 8.95129	Sterimol/L: 16.4777

Surface and Volume Properties
Accessible surface: 600.259	Positive charged surface: 335.486	Negative charged surface: 264.773	Volume: 308.875
Hydrophobic surface: 452.184	Hydrophilic surface: 148.075

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

MMs03348041
PUBCHEM-ZINC05686503