MMsINC Database Search


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

MMsINC code: MMs03481417

Type: Ionized
Formula: C₂₀H₂₆NO₄+

SMILES:

O(C(=O)c1ccccc1)C1CC2[NH+](C(CC2)C1C(OC)=O)CC1CC1

InChI:

InChI=1/C20H25NO4/c1-24-20(23)18-16-10-9-15(21(16)12-13-7-8-13)11-17(18)25-19(22)14-5-3-2-4-6-14/h2-6,13,15-18H,7-12H2,1H3/p+1/t15-,16+,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0232 kcal/mol

Physical Properties
Molecular Weight: 344.431 g/mol	logS: -3.33646	SlogP: 1.2308	Reactive groups: 0

Topological Properties
Globularity: 0.159501	Sterimol/B1: 2.09976	Sterimol/B2: 2.63059	Sterimol/B3: 6.03873
Sterimol/B4: 8.05369	Sterimol/L: 16.6105

Surface and Volume Properties
Accessible surface: 605.926	Positive charged surface: 424.278	Negative charged surface: 181.648	Volume: 345.25
Hydrophobic surface: 506.215	Hydrophilic surface: 99.711

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs03481416
PUBCHEM-ZINC05997421