MMsINC Database Search


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MMsINC code: MMs02420624

Type: Ionized
Formula: C₂₁H₁₉Cl₂N₂O₈-

SMILES:

ClC(Cl)C(=O)N(Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)CCOC(=O)CCC
(=O)[O-]

InChI:

InChI=1/C21H20Cl2N2O8/c22-20(23)21(29)24(11-12-32-19(28)10-9-18(26)27)13-14-1-5-16(6-2-14)33-17-7-3-15(4-8-17)25(30)31/h1-8,20H,9-13H2,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4449 kcal/mol

Physical Properties
Molecular Weight: 498.295 g/mol	logS: -5.83755	SlogP: 3.279	Reactive groups: 1

Topological Properties
Globularity: 0.0357482	Sterimol/B1: 3.69851	Sterimol/B2: 4.30393	Sterimol/B3: 5.07659
Sterimol/B4: 5.2164	Sterimol/L: 23.9163

Surface and Volume Properties
Accessible surface: 749.242	Positive charged surface: 332.396	Negative charged surface: 416.846	Volume: 417.625
Hydrophobic surface: 396.103	Hydrophilic surface: 353.139

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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: 0

search links for this molecule:

Parent related molecule:

MMs02420623
NCID-ZINC04963971