MMsINC Database Search


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MMsINC code: MMs01421349

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₆

SMILES:

Clc1cc(NC(=O)COC(=O)c2ccc(OC)c(OC)c2OC)ccc1Cl

InChI:

InChI=1/C18H17Cl2NO6/c1-24-14-7-5-11(16(25-2)17(14)26-3)18(23)27-9-15(22)21-10-4-6-12(19)13(20)8-10/h4-8H,9H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.704 kcal/mol

Physical Properties
Molecular Weight: 414.241 g/mol	logS: -5.38276	SlogP: 3.8147	Reactive groups: 0

Topological Properties
Globularity: 0.029521	Sterimol/B1: 1.969	Sterimol/B2: 3.16079	Sterimol/B3: 3.79397
Sterimol/B4: 8.92517	Sterimol/L: 19.6398

Surface and Volume Properties
Accessible surface: 673.44	Positive charged surface: 423.03	Negative charged surface: 250.41	Volume: 351.5
Hydrophobic surface: 584.867	Hydrophilic surface: 88.573

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.