MMsINC Database Search


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

MMsINC code: MMs01244761

Type: Neutral
Formula: C₁₄H₁₇F₂NO₄

SMILES:

FC(F)Oc1ccc(cc1)C(=O)NCCCCCC(O)=O

InChI:

InChI=1/C14H17F2NO4/c15-14(16)21-11-7-5-10(6-8-11)13(20)17-9-3-1-2-4-12(18)19/h5-8,14H,1-4,9H2,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.577 kcal/mol

Physical Properties
Molecular Weight: 301.289 g/mol	logS: -2.14833	SlogP: 3.0827	Reactive groups: 0

Topological Properties
Globularity: 0.0122881	Sterimol/B1: 2.61187	Sterimol/B2: 2.63616	Sterimol/B3: 2.63998
Sterimol/B4: 5.881	Sterimol/L: 19.3743

Surface and Volume Properties
Accessible surface: 544.546	Positive charged surface: 324.021	Negative charged surface: 220.525	Volume: 264.75
Hydrophobic surface: 318.284	Hydrophilic surface: 226.262

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01244762
ENAMINE-ZINC01807258