MMsINC Database Search


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

MMsINC code: MMs00995029

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C23H19NO4/c1-2-27-23(26)15-9-3-6-12-18(15)24-22(25)21-16-10-4-7-13-19(16)28-20-14-8-5-11-17(20)21/h3-14,21H,2H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.33 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -6.31669	SlogP: 4.7396	Reactive groups: 0

Topological Properties
Globularity: 0.198565	Sterimol/B1: 2.79176	Sterimol/B2: 5.28037	Sterimol/B3: 5.45273
Sterimol/B4: 6.8547	Sterimol/L: 16.2465

Surface and Volume Properties
Accessible surface: 639.95	Positive charged surface: 383.9	Negative charged surface: 256.05	Volume: 353.75
Hydrophobic surface: 576.276	Hydrophilic surface: 63.674

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

Ions/Tautomers related molecules: no related molecules available.