MMsINC Database Search


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MMsINC code: MMs00868577

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OCC(=O)Nc1cc(ccc1)C(OCCCC)=O

InChI:

InChI=1/C19H19Cl2NO4/c1-2-3-9-25-19(24)13-5-4-6-15(10-13)22-18(23)12-26-17-8-7-14(20)11-16(17)21/h4-8,10-11H,2-3,9,12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1782 kcal/mol

Physical Properties
Molecular Weight: 396.27 g/mol	logS: -6.3262	SlogP: 4.9678	Reactive groups: 0

Topological Properties
Globularity: 0.0118924	Sterimol/B1: 2.72284	Sterimol/B2: 3.40819	Sterimol/B3: 3.92423
Sterimol/B4: 7.4862	Sterimol/L: 22.6872

Surface and Volume Properties
Accessible surface: 697.871	Positive charged surface: 373.869	Negative charged surface: 324.002	Volume: 352.5
Hydrophobic surface: 586.494	Hydrophilic surface: 111.377

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.