MMsINC Database Search


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MMsINC code: MMs01401009

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₆

SMILES:

Clc1ccc(Cl)cc1C(OCC(=O)Nc1cc(OC)c(OC)c(OC)c1)=O

InChI:

InChI=1/C18H17Cl2NO6/c1-24-14-7-11(8-15(25-2)17(14)26-3)21-16(22)9-27-18(23)12-6-10(19)4-5-13(12)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)=125.091 kcal/mol

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

Topological Properties
Globularity: 0.0266234	Sterimol/B1: 2.56206	Sterimol/B2: 2.85778	Sterimol/B3: 4.32036
Sterimol/B4: 8.20146	Sterimol/L: 18.8467

Surface and Volume Properties
Accessible surface: 670.878	Positive charged surface: 425.594	Negative charged surface: 245.285	Volume: 352.5
Hydrophobic surface: 578.432	Hydrophilic surface: 92.446

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.