MMsINC Database Search


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

MMsINC code: MMs00507262

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O1C(ON(CC1COc1ccccc1)C(=O)c1ccccc1)c1ccccc1O

InChI:

InChI=1/C23H21NO5/c25-21-14-8-7-13-20(21)23-28-19(16-27-18-11-5-2-6-12-18)15-24(29-23)22(26)17-9-3-1-4-10-17/h1-14,19,23,25H,15-16H2/t19-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.713 kcal/mol

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

Topological Properties
Globularity: 0.0449	Sterimol/B1: 3.34693	Sterimol/B2: 3.41516	Sterimol/B3: 4.23391
Sterimol/B4: 8.65985	Sterimol/L: 18.7503

Surface and Volume Properties
Accessible surface: 670.011	Positive charged surface: 386.82	Negative charged surface: 283.191	Volume: 372.125
Hydrophobic surface: 591.382	Hydrophilic surface: 78.629

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.