MMsINC Database Search


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

MMsINC code: MMs01440321

Type: Neutral
Formula: C₁₈H₁₅F₂NO₅

SMILES:

Fc1cc(F)ccc1C(OCC(=O)Nc1ccc(cc1)C(OCC)=O)=O

InChI:

InChI=1/C18H15F2NO5/c1-2-25-17(23)11-3-6-13(7-4-11)21-16(22)10-26-18(24)14-8-5-12(19)9-15(14)20/h3-9H,2,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1768 kcal/mol

Physical Properties
Molecular Weight: 363.316 g/mol	logS: -5.06194	SlogP: 2.937	Reactive groups: 0

Topological Properties
Globularity: 0.012399	Sterimol/B1: 2.52932	Sterimol/B2: 3.72088	Sterimol/B3: 4.29198
Sterimol/B4: 4.5016	Sterimol/L: 21.6723

Surface and Volume Properties
Accessible surface: 626.285	Positive charged surface: 359.717	Negative charged surface: 266.568	Volume: 313.25
Hydrophobic surface: 481.82	Hydrophilic surface: 144.465

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.