MMsINC Database Search


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

MMsINC code: MMs03032878

Type: Neutral
Formula: C₁₃H₁₅ClN₂O₂

SMILES:

Clc1[nH]c2c(cc(OC)cc2)c1CCNC(=O)C

InChI:

InChI=1/C13H15ClN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9123 kcal/mol

Physical Properties
Molecular Weight: 266.728 g/mol	logS: -2.98567	SlogP: 2.50847	Reactive groups: 0

Topological Properties
Globularity: 0.044203	Sterimol/B1: 3.3102	Sterimol/B2: 3.40449	Sterimol/B3: 3.54166
Sterimol/B4: 7.4504	Sterimol/L: 14.506

Surface and Volume Properties
Accessible surface: 496.938	Positive charged surface: 301.906	Negative charged surface: 190.567	Volume: 245.375
Hydrophobic surface: 408.017	Hydrophilic surface: 88.921

Pharmacophoric Properties
Hydrogen bond donors: 2	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.