MMsINC Database Search


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

MMsINC code: MMs02355403

Type: Neutral
Formula: C₂₄H₂₆NO₆+

SMILES:

O(C)c1cc2c(cc1OC)cc-1[n+](CCc3cc(OC)c(OC)cc-13)c2CCC(O)=O

InChI:

InChI=1/C24H25NO6/c1-28-20-10-14-7-8-25-18(5-6-24(26)27)17-13-23(31-4)21(29-2)11-15(17)9-19(25)16(14)12-22(20)30-3/h9-13H,5-8H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.63 kcal/mol

Physical Properties
Molecular Weight: 424.473 g/mol	logS: -4.72052	SlogP: 3.66834	Reactive groups: 0

Topological Properties
Globularity: 0.0307591	Sterimol/B1: 2.31589	Sterimol/B2: 2.68453	Sterimol/B3: 3.79274
Sterimol/B4: 12.2341	Sterimol/L: 18.1591

Surface and Volume Properties
Accessible surface: 692.836	Positive charged surface: 527.583	Negative charged surface: 151.076	Volume: 397.125
Hydrophobic surface: 547.516	Hydrophilic surface: 145.32

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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:

Ions/Tautomers related molecules

MMs02355404
NCID-ZINC01732791