MMsINC Database Search


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MMsINC code: MMs02456498

Type: Neutral
Formula: C₉H₁₇ClN₂O₆

SMILES:

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

InChI:

InChI=1/C9H17ClN2O6/c10-1-2-11-9(18)12-3-4(13)6(15)8(17)7(16)5(3)14/h3-8,13-17H,1-2H2,(H2,11,12,18)/t3-,4-,5+,6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1078 kcal/mol

Physical Properties
Molecular Weight: 284.696 g/mol	logS: 0.49425	SlogP: -3.2889	Reactive groups: 1

Topological Properties
Globularity: 0.0631039	Sterimol/B1: 2.64605	Sterimol/B2: 3.58125	Sterimol/B3: 3.94008
Sterimol/B4: 4.95149	Sterimol/L: 15.5224

Surface and Volume Properties
Accessible surface: 483.245	Positive charged surface: 327.626	Negative charged surface: 155.618	Volume: 234
Hydrophobic surface: 154.795	Hydrophilic surface: 328.45

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.