MMsINC Database Search


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MMsINC code: MMs03072719

Type: Neutral
Formula: C₂₁H₂₃Cl₂NO₃

SMILES:

Clc1c(cccc1Cl)C(N1CCC(CC1)C(O)=O)c1ccccc1OCC

InChI:

InChI=1/C21H23Cl2NO3/c1-2-27-18-9-4-3-6-15(18)20(16-7-5-8-17(22)19(16)23)24-12-10-14(11-13-24)21(25)26/h3-9,14,20H,2,10-13H2,1H3,(H,25,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4226 kcal/mol

Physical Properties
Molecular Weight: 408.325 g/mol	logS: -5.1751	SlogP: 5.3736	Reactive groups: 0

Topological Properties
Globularity: 0.434344	Sterimol/B1: 2.37046	Sterimol/B2: 4.25119	Sterimol/B3: 7.5876
Sterimol/B4: 7.79446	Sterimol/L: 14.354

Surface and Volume Properties
Accessible surface: 605.899	Positive charged surface: 335.913	Negative charged surface: 269.986	Volume: 372.375
Hydrophobic surface: 494.823	Hydrophilic surface: 111.076

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.