MMsINC Database Search


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MMsINC code: MMs01611732

Type: Neutral
Formula: C₁₅H₁₉Cl₂NO₂

SMILES:

Clc1c(OC(C(=O)NC2CCCCC2)C)cccc1Cl

InChI:

InChI=1/C15H19Cl2NO2/c1-10(15(19)18-11-6-3-2-4-7-11)20-13-9-5-8-12(16)14(13)17/h5,8-11H,2-4,6-7H2,1H3,(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8878 kcal/mol

Physical Properties
Molecular Weight: 316.228 g/mol	logS: -4.87476	SlogP: 4.2096	Reactive groups: 0

Topological Properties
Globularity: 0.0669518	Sterimol/B1: 2.11856	Sterimol/B2: 3.21718	Sterimol/B3: 5.315
Sterimol/B4: 5.72897	Sterimol/L: 16.9306

Surface and Volume Properties
Accessible surface: 545.148	Positive charged surface: 305.847	Negative charged surface: 239.3	Volume: 286
Hydrophobic surface: 488.149	Hydrophilic surface: 56.999

Pharmacophoric Properties
Hydrogen bond donors: 1	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.