MMsINC Database Search


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MMsINC code: MMs00567724

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₄

SMILES:

Clc1ccccc1C(NC(=O)COc1ccc(Cl)cc1)CC(OCC)=O

InChI:

InChI=1/C19H19Cl2NO4/c1-2-25-19(24)11-17(15-5-3-4-6-16(15)21)22-18(23)12-26-14-9-7-13(20)8-10-14/h3-10,17H,2,11-12H2,1H3,(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6421 kcal/mol

Physical Properties
Molecular Weight: 396.27 g/mol	logS: -5.46161	SlogP: 4.2784	Reactive groups: 1

Topological Properties
Globularity: 0.0792182	Sterimol/B1: 2.51679	Sterimol/B2: 3.36602	Sterimol/B3: 4.60636
Sterimol/B4: 11.9688	Sterimol/L: 17.662

Surface and Volume Properties
Accessible surface: 676.034	Positive charged surface: 343.675	Negative charged surface: 332.359	Volume: 352.875
Hydrophobic surface: 582.047	Hydrophilic surface: 93.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.