MMsINC Database Search


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MMsINC code: MMs01261911

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₄

SMILES:

Clc1cccc(Cl)c1CC(OCC(=O)NCc1ccccc1OC)=O

InChI:

InChI=1/C18H17Cl2NO4/c1-24-16-8-3-2-5-12(16)10-21-17(22)11-25-18(23)9-13-14(19)6-4-7-15(13)20/h2-8H,9-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0641 kcal/mol

Physical Properties
Molecular Weight: 382.243 g/mol	logS: -5.28751	SlogP: 3.67047	Reactive groups: 1

Topological Properties
Globularity: 0.0453714	Sterimol/B1: 2.30652	Sterimol/B2: 3.49224	Sterimol/B3: 3.82185
Sterimol/B4: 7.62443	Sterimol/L: 18.8119

Surface and Volume Properties
Accessible surface: 650.905	Positive charged surface: 357.001	Negative charged surface: 293.904	Volume: 334.5
Hydrophobic surface: 564.87	Hydrophilic surface: 86.035

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.