MMsINC Database Search


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MMsINC code: MMs01565630

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1cccc(Cl)c1OCCOC(=O)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C17H15Cl2NO4/c1-11(21)20-13-5-2-4-12(10-13)17(22)24-9-8-23-16-14(18)6-3-7-15(16)19/h2-7,10H,8-9H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5225 kcal/mol

Physical Properties
Molecular Weight: 368.216 g/mol	logS: -5.28936	SlogP: 4.1876	Reactive groups: 0

Topological Properties
Globularity: 0.0183327	Sterimol/B1: 3.26587	Sterimol/B2: 3.33827	Sterimol/B3: 3.63955
Sterimol/B4: 5.83477	Sterimol/L: 19.0875

Surface and Volume Properties
Accessible surface: 603.871	Positive charged surface: 306.786	Negative charged surface: 297.085	Volume: 319.625
Hydrophobic surface: 508.668	Hydrophilic surface: 95.203

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.