MMsINC Database Search


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MMsINC code: MMs01336855

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₂O₄

SMILES:

Clc1cc(Cl)cnc1NC(=O)COC(=O)COc1cc(ccc1)C

InChI:

InChI=1/C16H14Cl2N2O4/c1-10-3-2-4-12(5-10)23-9-15(22)24-8-14(21)20-16-13(18)6-11(17)7-19-16/h2-7H,8-9H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4115 kcal/mol

Physical Properties
Molecular Weight: 369.204 g/mol	logS: -4.83548	SlogP: 3.25752	Reactive groups: 1

Topological Properties
Globularity: 0.0040822	Sterimol/B1: 2.37868	Sterimol/B2: 2.51238	Sterimol/B3: 3.81097
Sterimol/B4: 5.45873	Sterimol/L: 21.3311

Surface and Volume Properties
Accessible surface: 630.169	Positive charged surface: 322.149	Negative charged surface: 308.02	Volume: 314
Hydrophobic surface: 522.085	Hydrophilic surface: 108.084

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.