MMsINC Database Search


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

MMsINC code: MMs00577669

Type: Neutral
Formula: C₂₀H₁₈ClNO₃

SMILES:

Clc1ccccc1OCCNC(=O)c1cc2c(cc(OC)cc2)cc1

InChI:

InChI=1/C20H18ClNO3/c1-24-17-9-8-14-12-16(7-6-15(14)13-17)20(23)22-10-11-25-19-5-3-2-4-18(19)21/h2-9,12-13H,10-11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0539 kcal/mol

Physical Properties
Molecular Weight: 355.821 g/mol	logS: -6.03828	SlogP: 4.3106	Reactive groups: 0

Topological Properties
Globularity: 0.0261695	Sterimol/B1: 3.14566	Sterimol/B2: 3.23696	Sterimol/B3: 4.6307
Sterimol/B4: 6.05738	Sterimol/L: 19.8841

Surface and Volume Properties
Accessible surface: 626.522	Positive charged surface: 355.68	Negative charged surface: 259.771	Volume: 334.25
Hydrophobic surface: 577.212	Hydrophilic surface: 49.31

Pharmacophoric Properties
Hydrogen bond donors: 1	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.