MMsINC Database Search


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

MMsINC code: MMs03068238

Type: Neutral
Formula: C₂₀H₂₀ClNO₂

SMILES:

Clc1ccccc1-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CC(O)=O

InChI:

InChI=1/C20H20ClNO2/c1-20(2,3)12-8-9-17-14(10-12)15(11-18(23)24)19(22-17)13-6-4-5-7-16(13)21/h4-10,22H,11H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4712 kcal/mol

Physical Properties
Molecular Weight: 341.838 g/mol	logS: -6.8547	SlogP: 5.41287	Reactive groups: 0

Topological Properties
Globularity: 0.0908798	Sterimol/B1: 3.47082	Sterimol/B2: 3.95862	Sterimol/B3: 4.91324
Sterimol/B4: 6.62014	Sterimol/L: 16.2958

Surface and Volume Properties
Accessible surface: 584.556	Positive charged surface: 326.462	Negative charged surface: 254.821	Volume: 328.875
Hydrophobic surface: 427.243	Hydrophilic surface: 157.313

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03068239
PUBCHEM-ZINC03746133