MMsINC Database Search


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

MMsINC code: MMs01303050

Type: Neutral
Formula: C₁₀H₁₁ClN₂O₃

SMILES:

ClCC(=O)NNC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C10H11ClN2O3/c1-16-8-4-2-7(3-5-8)10(15)13-12-9(14)6-11/h2-5H,6H2,1H3,(H,12,14)(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6108 kcal/mol

Physical Properties
Molecular Weight: 242.662 g/mol	logS: -2.63116	SlogP: 0.695	Reactive groups: 1

Topological Properties
Globularity: 0.00849972	Sterimol/B1: 2.37466	Sterimol/B2: 2.37721	Sterimol/B3: 2.84148
Sterimol/B4: 5.65053	Sterimol/L: 16.0385

Surface and Volume Properties
Accessible surface: 455.487	Positive charged surface: 255.386	Negative charged surface: 200.101	Volume: 208.75
Hydrophobic surface: 271.446	Hydrophilic surface: 184.041

Pharmacophoric Properties
Hydrogen bond donors: 2	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.