MMsINC Database Search


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MMsINC code: MMs01417174

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₄

SMILES:

Clc1cc(ccc1Cl)CC(OCC(=O)NCCc1ccc(OC)cc1)=O

InChI:

InChI=1/C19H19Cl2NO4/c1-25-15-5-2-13(3-6-15)8-9-22-18(23)12-26-19(24)11-14-4-7-16(20)17(21)10-14/h2-7,10H,8-9,11-12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7342 kcal/mol

Physical Properties
Molecular Weight: 396.27 g/mol	logS: -5.34898	SlogP: 3.44654	Reactive groups: 1

Topological Properties
Globularity: 0.0245284	Sterimol/B1: 2.85637	Sterimol/B2: 3.65246	Sterimol/B3: 4.30929
Sterimol/B4: 5.05618	Sterimol/L: 23.9835

Surface and Volume Properties
Accessible surface: 694.158	Positive charged surface: 393.75	Negative charged surface: 300.408	Volume: 352.5
Hydrophobic surface: 593.252	Hydrophilic surface: 100.906

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.