MMsINC Database Search


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

CHEMDIV-ZINC06811739

MMsINC code: MMs01039520

Type: Ionized
Formula: C₂₄H₂₅N₂O₅-

SMILES:

O(CC)c1ccc(NC(=O)Cn2c(ccc2CCC(=O)[O-])-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C24H26N2O5/c1-3-31-21-12-6-18(7-13-21)25-23(27)16-26-19(9-15-24(28)29)8-14-22(26)17-4-10-20(30-2)11-5-17/h4-8,10-14H,3,9,15-16H2,1-2H3,(H,25,27)(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7422 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 421.473 g/mol	logS: -4.86785	SlogP: 3.14997	Reactive groups: 0

Topological Properties
Globularity: 0.0706062	Sterimol/B1: 3.84099	Sterimol/B2: 3.94593	Sterimol/B3: 4.71019
Sterimol/B4: 9.87662	Sterimol/L: 18.3369

Surface and Volume Properties
Accessible surface: 706.729	Positive charged surface: 473.398	Negative charged surface: 233.331	Volume: 408.375
Hydrophobic surface: 585.337	Hydrophilic surface: 121.392

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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:

MMs01039519
CHEMDIV-ZINC06811739