MMsINC Database Search


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

MMsINC code: MMs02578941

Type: Neutral
Formula: C₁₉H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)C=1Oc2c(cc(OC)cc2)/C(=N/CCOC)/C=1

InChI:

InChI=1/C19H18ClNO3/c1-22-10-9-21-17-12-19(13-3-5-14(20)6-4-13)24-18-8-7-15(23-2)11-16(17)18/h3-8,11-12H,9-10H2,1-2H3/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.558 kcal/mol

Physical Properties
Molecular Weight: 343.81 g/mol	logS: -5.57057	SlogP: 4.2176	Reactive groups: 0

Topological Properties
Globularity: 0.0395847	Sterimol/B1: 2.26628	Sterimol/B2: 2.47918	Sterimol/B3: 4.50809
Sterimol/B4: 10.9341	Sterimol/L: 17.5567

Surface and Volume Properties
Accessible surface: 613.365	Positive charged surface: 399.118	Negative charged surface: 214.247	Volume: 324.625
Hydrophobic surface: 584.782	Hydrophilic surface: 28.583

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.