MMsINC Database Search


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

MMsINC code: MMs00888341

Type: Neutral
Formula: C₂₀H₁₈ClNO₃

SMILES:

Clc1cc(C(CC(=O)NCc2occc2)c2ccccc2)c(O)cc1

InChI:

InChI=1/C20H18ClNO3/c21-15-8-9-19(23)18(11-15)17(14-5-2-1-3-6-14)12-20(24)22-13-16-7-4-10-25-16/h1-11,17,23H,12-13H2,(H,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0464 kcal/mol

Physical Properties
Molecular Weight: 355.821 g/mol	logS: -5.00867	SlogP: 4.7434	Reactive groups: 0

Topological Properties
Globularity: 0.144305	Sterimol/B1: 2.11879	Sterimol/B2: 4.72086	Sterimol/B3: 4.86395
Sterimol/B4: 8.95584	Sterimol/L: 15.8535

Surface and Volume Properties
Accessible surface: 620.682	Positive charged surface: 313.638	Negative charged surface: 307.044	Volume: 332.375
Hydrophobic surface: 532.388	Hydrophilic surface: 88.294

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.