MMsINC Database Search


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MMsINC code: MMs01336664

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₆

SMILES:

Clc1cc(Cl)cnc1NC(=O)COC(=O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C17H16Cl2N2O6/c1-24-12-4-9(5-13(25-2)15(12)26-3)17(23)27-8-14(22)21-16-11(19)6-10(18)7-20-16/h4-7H,8H2,1-3H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.953 kcal/mol

Physical Properties
Molecular Weight: 415.229 g/mol	logS: -4.43588	SlogP: 3.2097	Reactive groups: 0

Topological Properties
Globularity: 0.0116389	Sterimol/B1: 1.9847	Sterimol/B2: 2.57219	Sterimol/B3: 3.05034
Sterimol/B4: 8.70418	Sterimol/L: 19.3221

Surface and Volume Properties
Accessible surface: 672.083	Positive charged surface: 434.949	Negative charged surface: 237.135	Volume: 347
Hydrophobic surface: 556.821	Hydrophilic surface: 115.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.