MMsINC Database Search


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

MMsINC code: MMs01501579

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)COc1ccccc1CC

InChI:

InChI=1/C17H17ClN2O3/c1-2-12-5-3-4-6-15(12)23-11-16(21)19-20-17(22)13-7-9-14(18)10-8-13/h3-10H,2,11H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6616 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -5.0702	SlogP: 2.74237	Reactive groups: 0

Topological Properties
Globularity: 0.0111575	Sterimol/B1: 2.07826	Sterimol/B2: 2.54745	Sterimol/B3: 3.44157
Sterimol/B4: 7.37456	Sterimol/L: 19.65

Surface and Volume Properties
Accessible surface: 598.49	Positive charged surface: 310.092	Negative charged surface: 288.398	Volume: 308.375
Hydrophobic surface: 471.176	Hydrophilic surface: 127.314

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.