MMsINC Database Search


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MMsINC code: MMs01401769

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₆

SMILES:

Clc1cccc(Cl)c1C(OCC(=O)Nc1cc(OC)c(OC)c(OC)c1)=O

InChI:

InChI=1/C18H17Cl2NO6/c1-24-13-7-10(8-14(25-2)17(13)26-3)21-15(22)9-27-18(23)16-11(19)5-4-6-12(16)20/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)=118.749 kcal/mol

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

Topological Properties
Globularity: 0.0395868	Sterimol/B1: 2.55049	Sterimol/B2: 3.68916	Sterimol/B3: 4.56449
Sterimol/B4: 8.31241	Sterimol/L: 18.6046

Surface and Volume Properties
Accessible surface: 672.279	Positive charged surface: 417.722	Negative charged surface: 254.557	Volume: 351.25
Hydrophobic surface: 578.127	Hydrophilic surface: 94.152

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.