MMsINC Database Search


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

MMsINC code: MMs00747669

Type: Neutral
Formula: C₁₁H₁₃ClN₂O₃

SMILES:

Clc1cc(NC(=O)C(=O)NCCO)ccc1C

InChI:

InChI=1/C11H13ClN2O3/c1-7-2-3-8(6-9(7)12)14-11(17)10(16)13-4-5-15/h2-3,6,15H,4-5H2,1H3,(H,13,16)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3935 kcal/mol

Physical Properties
Molecular Weight: 256.689 g/mol	logS: -2.45176	SlogP: 0.69542	Reactive groups: 0

Topological Properties
Globularity: 0.0263327	Sterimol/B1: 2.99912	Sterimol/B2: 3.09675	Sterimol/B3: 3.9818
Sterimol/B4: 4.80909	Sterimol/L: 15.8249

Surface and Volume Properties
Accessible surface: 484.891	Positive charged surface: 287.762	Negative charged surface: 197.128	Volume: 227.375
Hydrophobic surface: 336.024	Hydrophilic surface: 148.867

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

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.