MMsINC Database Search


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

MMsINC code: MMs03537241

Type: Neutral
Formula: C₉H₁₀FNO₄

SMILES:

Fc1cc(cc(O)c1O)CC(N)C(O)=O

InChI:

InChI=1/C9H10FNO4/c10-5-1-4(2-6(11)9(14)15)3-7(12)8(5)13/h1,3,6,12-13H,2,11H2,(H,14,15)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6707 kcal/mol

Physical Properties
Molecular Weight: 215.18 g/mol	logS: -0.67819	SlogP: 0.19127	Reactive groups: 0

Topological Properties
Globularity: 0.0744874	Sterimol/B1: 2.47822	Sterimol/B2: 2.80208	Sterimol/B3: 3.5954
Sterimol/B4: 5.19443	Sterimol/L: 12.4343

Surface and Volume Properties
Accessible surface: 390.586	Positive charged surface: 227.785	Negative charged surface: 162.801	Volume: 178.75
Hydrophobic surface: 155.774	Hydrophilic surface: 234.812

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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: no related molecules available.