MMsINC Database Search


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

MMsINC code: MMs00507260

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O1C(ON(CC1COc1ccccc1)C(=O)c1ccccc1)c1cc(O)ccc1

InChI:

InChI=1/C23H21NO5/c25-19-11-7-10-18(14-19)23-28-21(16-27-20-12-5-2-6-13-20)15-24(29-23)22(26)17-8-3-1-4-9-17/h1-14,21,23,25H,15-16H2/t21-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.588 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.10246	SlogP: 4.0381	Reactive groups: 1

Topological Properties
Globularity: 0.29642	Sterimol/B1: 2.662	Sterimol/B2: 3.54794	Sterimol/B3: 7.04901
Sterimol/B4: 9.90112	Sterimol/L: 14.1051

Surface and Volume Properties
Accessible surface: 659.246	Positive charged surface: 367.413	Negative charged surface: 291.833	Volume: 369.75
Hydrophobic surface: 561.682	Hydrophilic surface: 97.564

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.