MMsINC Database Search


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MMsINC code: MMs02993708

Type: Neutral
Formula: C₁₅H₁₉Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)N1CCCCC1CC

InChI:

InChI=1/C15H19Cl2NO2/c1-2-12-5-3-4-8-18(12)15(19)10-20-14-7-6-11(16)9-13(14)17/h6-7,9,12H,2-5,8,10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9476 kcal/mol

Physical Properties
Molecular Weight: 316.228 g/mol	logS: -4.25355	SlogP: 4.1633	Reactive groups: 0

Topological Properties
Globularity: 0.0359185	Sterimol/B1: 2.88246	Sterimol/B2: 3.05249	Sterimol/B3: 3.18827
Sterimol/B4: 7.36676	Sterimol/L: 15.7981

Surface and Volume Properties
Accessible surface: 544.821	Positive charged surface: 302.493	Negative charged surface: 242.328	Volume: 286.5
Hydrophobic surface: 497.837	Hydrophilic surface: 46.984

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.