MMsINC Database Search


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

MMsINC code: MMs00398761

Type: Neutral
Formula: C₁₃H₁₇ClN₂O₃

SMILES:

Clc1ncc(cc1)C(OC(C(=O)NC(C)(C)C)C)=O

InChI:

InChI=1/C13H17ClN2O3/c1-8(11(17)16-13(2,3)4)19-12(18)9-5-6-10(14)15-7-9/h5-8H,1-4H3,(H,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2749 kcal/mol

Physical Properties
Molecular Weight: 284.743 g/mol	logS: -3.03543	SlogP: 2.195	Reactive groups: 0

Topological Properties
Globularity: 0.0702175	Sterimol/B1: 2.16575	Sterimol/B2: 2.47446	Sterimol/B3: 4.69027
Sterimol/B4: 6.33108	Sterimol/L: 16.6466

Surface and Volume Properties
Accessible surface: 526.032	Positive charged surface: 297.654	Negative charged surface: 228.378	Volume: 266.875
Hydrophobic surface: 373.168	Hydrophilic surface: 152.864

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.