MMsINC Database Search


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MMsINC code: MMs01655203

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1OCC(=O)c1ccc(cc1)CCCNC(=O)C

InChI:

InChI=1/C19H19Cl2NO3/c1-13(23)22-10-2-3-14-4-6-15(7-5-14)18(24)12-25-19-9-8-16(20)11-17(19)21/h4-9,11H,2-3,10,12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.048 kcal/mol

Physical Properties
Molecular Weight: 380.271 g/mol	logS: -5.41982	SlogP: 4.32377	Reactive groups: 0

Topological Properties
Globularity: 0.0334249	Sterimol/B1: 2.42669	Sterimol/B2: 3.19919	Sterimol/B3: 5.02171
Sterimol/B4: 6.40142	Sterimol/L: 21.8671

Surface and Volume Properties
Accessible surface: 670.475	Positive charged surface: 334.1	Negative charged surface: 336.375	Volume: 345.75
Hydrophobic surface: 576.494	Hydrophilic surface: 93.981

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.