MMsINC Database Search


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

MMsINC code: MMs01754563

Type: Neutral
Formula: C₁₉H₁₈ClNO₂

SMILES:

ClCC(=O)c1c2cc(OC)ccc2n(Cc2ccccc2)c1C

InChI:

InChI=1/C19H18ClNO2/c1-13-19(18(22)11-20)16-10-15(23-2)8-9-17(16)21(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.656 kcal/mol

Physical Properties
Molecular Weight: 327.811 g/mol	logS: -4.77065	SlogP: 4.69452	Reactive groups: 1

Topological Properties
Globularity: 0.117933	Sterimol/B1: 2.92671	Sterimol/B2: 4.42149	Sterimol/B3: 4.56523
Sterimol/B4: 7.79034	Sterimol/L: 14.0355

Surface and Volume Properties
Accessible surface: 557.354	Positive charged surface: 305.956	Negative charged surface: 245.862	Volume: 314.875
Hydrophobic surface: 435.094	Hydrophilic surface: 122.26

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.