MMsINC Database Search


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

MMsINC code: MMs00586690

Type: Neutral
Formula: C₁₄H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)NC(=O)N1CC(OC(C1)C)C

InChI:

InChI=1/C14H17ClN2O3/c1-9-7-17(8-10(2)20-9)14(19)16-13(18)11-3-5-12(15)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,16,18,19)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4615 kcal/mol

Physical Properties
Molecular Weight: 296.754 g/mol	logS: -3.33374	SlogP: 2.299	Reactive groups: 0

Topological Properties
Globularity: 0.0559521	Sterimol/B1: 1.99299	Sterimol/B2: 3.48763	Sterimol/B3: 3.54566
Sterimol/B4: 7.06586	Sterimol/L: 15.4335

Surface and Volume Properties
Accessible surface: 522.3	Positive charged surface: 294.563	Negative charged surface: 227.737	Volume: 270.375
Hydrophobic surface: 404.147	Hydrophilic surface: 118.153

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.