MMsINC Database Search


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

MMsINC code: MMs03570810

Type: Ionized
Formula: C₁₅H₂₀FN₂O₃-

SMILES:

Fc1ccccc1CCNC(=O)NC(CC(C)C)C(=O)[O-]

InChI:

InChI=1/C15H21FN2O3/c1-10(2)9-13(14(19)20)18-15(21)17-8-7-11-5-3-4-6-12(11)16/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)(H2,17,18,21)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9861 kcal/mol

Physical Properties
Molecular Weight: 295.334 g/mol	logS: -3.54439	SlogP: 0.83197	Reactive groups: 1

Topological Properties
Globularity: 0.0828296	Sterimol/B1: 2.3199	Sterimol/B2: 2.5089	Sterimol/B3: 4.90752
Sterimol/B4: 7.09874	Sterimol/L: 15.8077

Surface and Volume Properties
Accessible surface: 551.174	Positive charged surface: 331.287	Negative charged surface: 219.887	Volume: 284.875
Hydrophobic surface: 379.927	Hydrophilic surface: 171.247

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs03570809
PUBCHEM-ZINC06159708