MMsINC Database Search


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MMsINC code: MMs00019655

Type: Neutral
Formula: C₁₁H₁₂Cl₂N₂O₅

SMILES:

ClC(Cl)C(=O)NC(C(O)c1ccc([N+](=O)[O-])cc1)CO

InChI:

InChI=1/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6865 kcal/mol

Physical Properties
Molecular Weight: 323.132 g/mol	logS: -3.32745	SlogP: 1.4244	Reactive groups: 0

Topological Properties
Globularity: 0.15978	Sterimol/B1: 2.29306	Sterimol/B2: 4.69178	Sterimol/B3: 5.04942
Sterimol/B4: 6.07335	Sterimol/L: 12.7327

Surface and Volume Properties
Accessible surface: 495.008	Positive charged surface: 197.669	Negative charged surface: 297.339	Volume: 253.5
Hydrophobic surface: 183.048	Hydrophilic surface: 311.96

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.