MMsINC Database Search


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MMsINC code: MMs03007064

Type: Neutral
Formula: C₁₅H₁₉Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)N1C(CCCC1C)C

InChI:

InChI=1/C15H19Cl2NO2/c1-10-4-3-5-11(2)18(10)15(19)9-20-14-7-6-12(16)8-13(14)17/h6-8,10-11H,3-5,9H2,1-2H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5649 kcal/mol

Physical Properties
Molecular Weight: 316.228 g/mol	logS: -4.37899	SlogP: 4.1617	Reactive groups: 0

Topological Properties
Globularity: 0.0686739	Sterimol/B1: 2.29129	Sterimol/B2: 2.57538	Sterimol/B3: 4.92192
Sterimol/B4: 6.72458	Sterimol/L: 15.5923

Surface and Volume Properties
Accessible surface: 536.397	Positive charged surface: 283.808	Negative charged surface: 252.589	Volume: 288.25
Hydrophobic surface: 477.594	Hydrophilic surface: 58.803

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.