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MMsINC code: MMs03276032

Type: Neutral
Formula: C₁₄H₁₆Cl₂N₂O₆

SMILES:

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

InChI:

InChI=1/C14H16Cl2N2O6/c1-2-11(19)24-7-10(17-14(21)13(15)16)12(20)8-3-5-9(6-4-8)18(22)23/h3-6,10,12-13,20H,2,7H2,1H3,(H,17,21)/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2271 kcal/mol

Physical Properties
Molecular Weight: 379.196 g/mol	logS: -4.14729	SlogP: 2.3853	Reactive groups: 1

Topological Properties
Globularity: 0.0842332	Sterimol/B1: 3.20294	Sterimol/B2: 3.61015	Sterimol/B3: 4.25983
Sterimol/B4: 6.67984	Sterimol/L: 17.1154

Surface and Volume Properties
Accessible surface: 583.511	Positive charged surface: 250.282	Negative charged surface: 333.229	Volume: 310.75
Hydrophobic surface: 276.162	Hydrophilic surface: 307.349

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.