MMsINC Database Search


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

AURORAFEINCHEMIE-ZINC04064277

MMsINC code: MMs00465242

Type: Ionized
Formula: C₂₄H₃₄NO₄+

SMILES:

O(C)c1cc(ccc1OC)C1(CCCC1)C[NH+](CC(O)COc1ccccc1)C

InChI:

InChI=1/C24H33NO4/c1-25(16-20(26)17-29-21-9-5-4-6-10-21)18-24(13-7-8-14-24)19-11-12-22(27-2)23(15-19)28-3/h4-6,9-12,15,20,26H,7-8,13-14,16-18H2,1-3H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.26 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.539 g/mol	logS: -4.36829	SlogP: 2.4702	Reactive groups: 0

Topological Properties
Globularity: 0.14016	Sterimol/B1: 2.25085	Sterimol/B2: 2.90912	Sterimol/B3: 7.55765
Sterimol/B4: 8.23837	Sterimol/L: 20.4364

Surface and Volume Properties
Accessible surface: 711.323	Positive charged surface: 559.906	Negative charged surface: 151.416	Volume: 421.25
Hydrophobic surface: 647.785	Hydrophilic surface: 63.538

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00465241
AURORAFEINCHEMIE-ZINC04064277