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MMsINC code: MMs03536943

Type: Neutral
Formula: C₁₁H₁₅ClN₂O₅

SMILES:

ClCCC1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C11H15ClN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h4,7-9,15-16H,1-3,5H2,(H,13,17,18)/t7-,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6873 kcal/mol

Physical Properties
Molecular Weight: 290.703 g/mol	logS: -0.93275	SlogP: -0.4808	Reactive groups: 1

Topological Properties
Globularity: 0.0800003	Sterimol/B1: 3.25943	Sterimol/B2: 3.2599	Sterimol/B3: 4.81878
Sterimol/B4: 4.87893	Sterimol/L: 13.3293

Surface and Volume Properties
Accessible surface: 485.729	Positive charged surface: 301.396	Negative charged surface: 184.332	Volume: 242.125
Hydrophobic surface: 206.127	Hydrophilic surface: 279.602

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.