MMsINC Database Search


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

MMsINC code: MMs01390325

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1cc(ccc1)C(=O)NNC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C16H15ClN2O3/c1-2-22-14-8-6-11(7-9-14)15(20)18-19-16(21)12-4-3-5-13(17)10-12/h3-10H,2H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4658 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -4.69528	SlogP: 2.8135	Reactive groups: 0

Topological Properties
Globularity: 0.00341408	Sterimol/B1: 2.37478	Sterimol/B2: 2.3751	Sterimol/B3: 3.25533
Sterimol/B4: 5.48541	Sterimol/L: 19.3286

Surface and Volume Properties
Accessible surface: 575.498	Positive charged surface: 288.315	Negative charged surface: 287.183	Volume: 292.875
Hydrophobic surface: 448.365	Hydrophilic surface: 127.133

Pharmacophoric Properties
Hydrogen bond donors: 2	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.