MMsINC Database Search


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

MMsINC code: MMs02709107

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1cc(OC(C(=O)NNC(=O)c2cc(ccc2)C)C)ccc1

InChI:

InChI=1/C17H17ClN2O3/c1-11-5-3-6-13(9-11)17(22)20-19-16(21)12(2)23-15-8-4-7-14(18)10-15/h3-10,12H,1-2H3,(H,19,21)(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2505 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -5.19564	SlogP: 2.87692	Reactive groups: 0

Topological Properties
Globularity: 0.0241501	Sterimol/B1: 2.5598	Sterimol/B2: 2.56723	Sterimol/B3: 4.49284
Sterimol/B4: 5.5861	Sterimol/L: 19.8476

Surface and Volume Properties
Accessible surface: 603.416	Positive charged surface: 297.433	Negative charged surface: 305.983	Volume: 307.75
Hydrophobic surface: 480.357	Hydrophilic surface: 123.059

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.