MMsINC Database Search


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MMsINC code: MMs02420623

Type: Neutral
Formula: C₂₁H₂₀Cl₂N₂O₈

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.926 kcal/mol

Physical Properties
Molecular Weight: 499.303 g/mol	logS: -5.5771	SlogP: 4.6137	Reactive groups: 1

Topological Properties
Globularity: 0.0612364	Sterimol/B1: 3.43443	Sterimol/B2: 4.93885	Sterimol/B3: 5.18557
Sterimol/B4: 5.66785	Sterimol/L: 22.4654

Surface and Volume Properties
Accessible surface: 741.226	Positive charged surface: 358.752	Negative charged surface: 382.474	Volume: 412.25
Hydrophobic surface: 408.963	Hydrophilic surface: 332.263

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02420624
NCID-ZINC04963971