MMsINC Database Search


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MMsINC code: MMs01945638

Type: Ionized
Formula: C₂₄H₂₈NO₅+

SMILES:

O\1c2c(ccc(O)c2C[NH+](CCOC)CCOC)C(=O)/C/1=C\C=C\c1ccccc1

InChI:

InChI=1/C24H27NO5/c1-28-15-13-25(14-16-29-2)17-20-21(26)12-11-19-23(27)22(30-24(19)20)10-6-9-18-7-4-3-5-8-18/h3-12,26H,13-17H2,1-2H3/p+1/b9-6+,22-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5973 kcal/mol

Physical Properties
Molecular Weight: 410.49 g/mol	logS: -5.13815	SlogP: 2.5087	Reactive groups: 1

Topological Properties
Globularity: 0.0958012	Sterimol/B1: 2.53528	Sterimol/B2: 5.1306	Sterimol/B3: 6.54879
Sterimol/B4: 6.64405	Sterimol/L: 18.8001

Surface and Volume Properties
Accessible surface: 717.206	Positive charged surface: 524.426	Negative charged surface: 192.781	Volume: 412.125
Hydrophobic surface: 638.287	Hydrophilic surface: 78.919

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01945637
IBS-ZINC05399385