MMsINC Database Search


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

MMsINC code: MMs00919749

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1onc(c1)C(=O)NCC(C)C

InChI:

InChI=1/C14H15ClN2O2/c1-9(2)8-16-14(18)12-7-13(19-17-12)10-3-5-11(15)6-4-10/h3-7,9H,8H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0355 kcal/mol

Physical Properties
Molecular Weight: 278.739 g/mol	logS: -4.1905	SlogP: 3.3808	Reactive groups: 0

Topological Properties
Globularity: 0.0165001	Sterimol/B1: 2.36192	Sterimol/B2: 3.3505	Sterimol/B3: 3.64158
Sterimol/B4: 4.1851	Sterimol/L: 18.6594

Surface and Volume Properties
Accessible surface: 522.868	Positive charged surface: 271.347	Negative charged surface: 251.521	Volume: 259
Hydrophobic surface: 403.747	Hydrophilic surface: 119.121

Pharmacophoric Properties
Hydrogen bond donors: 1	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.