MMsINC Database Search


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

MMsINC code: MMs00742341

Type: Neutral
Formula: C₁₄H₁₆Cl₂N₂O₃

SMILES:

Clc1cccc(Cl)c1C(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C14H16Cl2N2O3/c1-2-21-14(20)18-8-6-17(7-9-18)13(19)12-10(15)4-3-5-11(12)16/h3-5H,2,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6608 kcal/mol

Physical Properties
Molecular Weight: 331.199 g/mol	logS: -3.51305	SlogP: 2.9077	Reactive groups: 0

Topological Properties
Globularity: 0.0970374	Sterimol/B1: 2.09497	Sterimol/B2: 4.5393	Sterimol/B3: 4.90918
Sterimol/B4: 6.96425	Sterimol/L: 14.8185

Surface and Volume Properties
Accessible surface: 539.389	Positive charged surface: 308.921	Negative charged surface: 230.468	Volume: 289.25
Hydrophobic surface: 455.772	Hydrophilic surface: 83.617

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

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.