MMsINC Database Search


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

MMsINC code: MMs01871933

Type: Neutral
Formula: C₁₂H₁₂ClNO₂

SMILES:

ClCC1=Cc2c(N(C)C1=O)c(OC)ccc2

InChI:

InChI=1/C12H12ClNO2/c1-14-11-8(4-3-5-10(11)16-2)6-9(7-13)12(14)15/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8571 kcal/mol

Physical Properties
Molecular Weight: 237.686 g/mol	logS: -2.93445	SlogP: 2.2938	Reactive groups: 1

Topological Properties
Globularity: 0.0234002	Sterimol/B1: 2.36072	Sterimol/B2: 2.37503	Sterimol/B3: 2.37628
Sterimol/B4: 7.4138	Sterimol/L: 12.6756

Surface and Volume Properties
Accessible surface: 420.282	Positive charged surface: 269.607	Negative charged surface: 150.676	Volume: 216.625
Hydrophobic surface: 316.219	Hydrophilic surface: 104.063

Pharmacophoric Properties
Hydrogen bond donors: 0	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.