MMsINC Database Search


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MMsINC code: MMs02813012

Type: Neutral
Formula: C₁₃H₁₄Cl₂N₂O₆

SMILES:

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

InChI:

InChI=1/C13H14Cl2N2O6/c1-7(18)23-6-10(16-13(20)12(14)15)11(19)8-2-4-9(5-3-8)17(21)22/h2-5,10-12,19H,6H2,1H3,(H,16,20)/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8784 kcal/mol

Physical Properties
Molecular Weight: 365.169 g/mol	logS: -3.94552	SlogP: 1.9952	Reactive groups: 0

Topological Properties
Globularity: 0.0978831	Sterimol/B1: 2.42347	Sterimol/B2: 3.51984	Sterimol/B3: 4.69205
Sterimol/B4: 7.11877	Sterimol/L: 15.8624

Surface and Volume Properties
Accessible surface: 545.712	Positive charged surface: 228.056	Negative charged surface: 317.656	Volume: 292.625
Hydrophobic surface: 246.161	Hydrophilic surface: 299.551

Pharmacophoric Properties
Hydrogen bond donors: 2	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.