MMsINC Database Search


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

MMsINC code: MMs00821229

Type: Ionized
Formula: C₂₆H₃₂NO₄+

SMILES:

O(Cc1ccccc1)c1cc(ccc1OC)C[NH+](CCc1cc(OC)c(OC)cc1)C

InChI:

InChI=1/C26H31NO4/c1-27(15-14-20-10-12-23(28-2)25(16-20)30-4)18-22-11-13-24(29-3)26(17-22)31-19-21-8-6-5-7-9-21/h5-13,16-17H,14-15,18-19H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.299 kcal/mol

Physical Properties
Molecular Weight: 422.545 g/mol	logS: -5.03073	SlogP: 4.08157	Reactive groups: 0

Topological Properties
Globularity: 0.0290549	Sterimol/B1: 2.3856	Sterimol/B2: 4.68658	Sterimol/B3: 5.32746
Sterimol/B4: 6.99791	Sterimol/L: 23.0952

Surface and Volume Properties
Accessible surface: 802.595	Positive charged surface: 615.327	Negative charged surface: 187.268	Volume: 446.5
Hydrophobic surface: 746.628	Hydrophilic surface: 55.967

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

Parent related molecule:

MMs00821228
CHEMBRIDGE-ZINC04989084