MMsINC Database Search


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MMsINC code: MMs00276110

Type: Neutral
Formula: C₁₄H₁₉Cl₃N₂O₂

SMILES:

ClC(Cl)(Cl)C(NC(=O)c1ccc(cc1)C)NCCCOC

InChI:

InChI=1/C14H19Cl3N2O2/c1-10-4-6-11(7-5-10)12(20)19-13(14(15,16)17)18-8-3-9-21-2/h4-7,13,18H,3,8-9H2,1-2H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2205 kcal/mol

Physical Properties
Molecular Weight: 353.677 g/mol	logS: -4.40477	SlogP: 3.46712	Reactive groups: 0

Topological Properties
Globularity: 0.0643902	Sterimol/B1: 3.02806	Sterimol/B2: 3.10763	Sterimol/B3: 4.20868
Sterimol/B4: 8.10335	Sterimol/L: 17.0913

Surface and Volume Properties
Accessible surface: 603.672	Positive charged surface: 317.836	Negative charged surface: 285.836	Volume: 312.75
Hydrophobic surface: 402.883	Hydrophilic surface: 200.789

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.