MMsINC Database Search


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

MMsINC code: MMs02442381

Type: Neutral
Formula: C₉H₁₁FN₂O₅

SMILES:

FCC1OC(N2C=CC(=O)NC2=O)C(O)C1O

InChI:

InChI=1/C9H11FN2O5/c10-3-4-6(14)7(15)8(17-4)12-2-1-5(13)11-9(12)16/h1-2,4,6-8,14-15H,3H2,(H,11,13,16)/t4-,6+,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5994 kcal/mol

Physical Properties
Molecular Weight: 246.194 g/mol	logS: -0.39788	SlogP: -1.5319	Reactive groups: 1

Topological Properties
Globularity: 0.120044	Sterimol/B1: 2.47305	Sterimol/B2: 2.90614	Sterimol/B3: 3.81518
Sterimol/B4: 5.42231	Sterimol/L: 12.3979

Surface and Volume Properties
Accessible surface: 397.121	Positive charged surface: 245.993	Negative charged surface: 151.128	Volume: 193.75
Hydrophobic surface: 175.274	Hydrophilic surface: 221.847

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.