MMsINC Database Search


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

MMsINC code: MMs02462332

Type: Neutral
Formula: C₁₀H₁₉ClN₂O₆

SMILES:

ClCCNC(=O)NC1C(O)C(OC(OC)C1O)CO

InChI:

InChI=1/C10H19ClN2O6/c1-18-9-8(16)6(7(15)5(4-14)19-9)13-10(17)12-3-2-11/h5-9,14-16H,2-4H2,1H3,(H2,12,13,17)/t5-,6+,7+,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2673 kcal/mol

Physical Properties
Molecular Weight: 298.723 g/mol	logS: -0.07684	SlogP: -2.0216	Reactive groups: 1

Topological Properties
Globularity: 0.0542826	Sterimol/B1: 2.33944	Sterimol/B2: 2.97739	Sterimol/B3: 3.2051
Sterimol/B4: 7.49716	Sterimol/L: 16.1926

Surface and Volume Properties
Accessible surface: 527.737	Positive charged surface: 390.482	Negative charged surface: 137.255	Volume: 255.125
Hydrophobic surface: 270.5	Hydrophilic surface: 257.237

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.