MMsINC Database Search


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

MMsINC code: MMs03667908

Type: Neutral
Formula: C₂₃H₂₄ClNO₃

SMILES:

Clc1ccc(cc1)-c1n(CCOc2cccc(C)c2C)c(cc1)CCC(O)=O

InChI:

InChI=1/C23H24ClNO3/c1-16-4-3-5-22(17(16)2)28-15-14-25-20(11-13-23(26)27)10-12-21(25)18-6-8-19(24)9-7-18/h3-10,12H,11,13-15H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0196 kcal/mol

Physical Properties
Molecular Weight: 397.902 g/mol	logS: -5.3964	SlogP: 5.78791	Reactive groups: 0

Topological Properties
Globularity: 0.115239	Sterimol/B1: 3.76661	Sterimol/B2: 4.86408	Sterimol/B3: 7.20903
Sterimol/B4: 8.82539	Sterimol/L: 15.0841

Surface and Volume Properties
Accessible surface: 686.155	Positive charged surface: 362.216	Negative charged surface: 323.939	Volume: 384.75
Hydrophobic surface: 577.477	Hydrophilic surface: 108.678

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03667909
PUBCHEM-ZINC06302601