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MMsINC code: MMs02462061

Type: Neutral
Formula: C₁₂H₂₂ClN₃O₇

SMILES:

ClCCN(N=O)C(=O)NC(C(OC)C(OC)C(O)COC)C=O

InChI:

InChI=1/C12H22ClN3O7/c1-21-7-9(18)11(23-3)10(22-2)8(6-17)14-12(19)16(15-20)5-4-13/h6,8-11,18H,4-5,7H2,1-3H3,(H,14,19)/t8-,9-,10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8587 kcal/mol

Physical Properties
Molecular Weight: 355.775 g/mol	logS: -1.06089	SlogP: -0.477	Reactive groups: 1

Topological Properties
Globularity: 0.057087	Sterimol/B1: 3.25512	Sterimol/B2: 4.37836	Sterimol/B3: 4.81729
Sterimol/B4: 5.13299	Sterimol/L: 18.7065

Surface and Volume Properties
Accessible surface: 588.252	Positive charged surface: 392.026	Negative charged surface: 196.226	Volume: 308
Hydrophobic surface: 395.718	Hydrophilic surface: 192.534

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 8	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.