MMsINC Database Search


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

MMsINC code: MMs02506161

Type: Neutral
Formula: C₁₁H₁₃F₃N₂O₅

SMILES:

FC(F)(F)C1(OC(N2C=C(C)C(=O)NC2=O)CC1O)CO

InChI:

InChI=1/C11H13F3N2O5/c1-5-3-16(9(20)15-8(5)19)7-2-6(18)10(4-17,21-7)11(12,13)14/h3,6-7,17-18H,2,4H2,1H3,(H,15,19,20)/t6-,7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6685 kcal/mol

Physical Properties
Molecular Weight: 310.228 g/mol	logS: -1.3759	SlogP: 0.2626	Reactive groups: 0

Topological Properties
Globularity: 0.186509	Sterimol/B1: 2.80998	Sterimol/B2: 3.19838	Sterimol/B3: 4.68199
Sterimol/B4: 5.33577	Sterimol/L: 12.0118

Surface and Volume Properties
Accessible surface: 437.26	Positive charged surface: 237.546	Negative charged surface: 199.714	Volume: 232.75
Hydrophobic surface: 179.151	Hydrophilic surface: 258.109

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.