MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00747857

Type: Neutral
Formula: C₁₄H₁₉Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NCC(CC)C)C

InChI:

InChI=1/C14H19Cl2NO2/c1-4-9(2)8-17-14(18)10(3)19-13-6-5-11(15)7-12(13)16/h5-7,9-10H,4,8H2,1-3H3,(H,17,18)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.581 kcal/mol

Physical Properties
Molecular Weight: 304.217 g/mol	logS: -4.64959	SlogP: 3.923	Reactive groups: 0

Topological Properties
Globularity: 0.0541252	Sterimol/B1: 2.56571	Sterimol/B2: 3.53537	Sterimol/B3: 4.82646
Sterimol/B4: 5.028	Sterimol/L: 18.0691

Surface and Volume Properties
Accessible surface: 550.967	Positive charged surface: 282.746	Negative charged surface: 268.221	Volume: 282.625
Hydrophobic surface: 450.604	Hydrophilic surface: 100.363

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.