MMsINC Database Search


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

MMsINC code: MMs00743813

Type: Neutral
Formula: C₁₃H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)CCNC(=O)C(=O)NCCCO

InChI:

InChI=1/C13H17ClN2O3/c14-11-4-2-10(3-5-11)6-8-16-13(19)12(18)15-7-1-9-17/h2-5,17H,1,6-9H2,(H,15,18)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0167 kcal/mol

Physical Properties
Molecular Weight: 284.743 g/mol	logS: -2.49857	SlogP: 0.49727	Reactive groups: 0

Topological Properties
Globularity: 0.0347535	Sterimol/B1: 2.42036	Sterimol/B2: 3.33703	Sterimol/B3: 3.68003
Sterimol/B4: 4.81948	Sterimol/L: 20.4459

Surface and Volume Properties
Accessible surface: 553.497	Positive charged surface: 336.516	Negative charged surface: 216.981	Volume: 265.125
Hydrophobic surface: 394.123	Hydrophilic surface: 159.374

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