MMsINC Database Search


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

MMsINC code: MMs00590813

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1ccc(NC(=O)COc2cc(C)c(cc2)C(C)C)cc1

InChI:

InChI=1/C18H20ClNO2/c1-12(2)17-9-8-16(10-13(17)3)22-11-18(21)20-15-6-4-14(19)5-7-15/h4-10,12H,11H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3735 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -6.14426	SlogP: 4.78932	Reactive groups: 0

Topological Properties
Globularity: 0.0282892	Sterimol/B1: 2.42909	Sterimol/B2: 2.95381	Sterimol/B3: 4.16257
Sterimol/B4: 6.15142	Sterimol/L: 19.4475

Surface and Volume Properties
Accessible surface: 589.211	Positive charged surface: 329.117	Negative charged surface: 260.094	Volume: 310.5
Hydrophobic surface: 495.74	Hydrophilic surface: 93.471

Pharmacophoric Properties
Hydrogen bond donors: 1	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.