MMsINC Database Search


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

MMsINC code: MMs00853817

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

OC(=O)CCc1n(c(cc1)-c1ccccc1)-c1cc(ccc1)C(=O)C

InChI:

InChI=1/C21H19NO3/c1-15(23)17-8-5-9-19(14-17)22-18(11-13-21(24)25)10-12-20(22)16-6-3-2-4-7-16/h2-10,12,14H,11,13H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6657 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -4.31913	SlogP: 4.36407	Reactive groups: 0

Topological Properties
Globularity: 0.135643	Sterimol/B1: 2.10148	Sterimol/B2: 3.10383	Sterimol/B3: 4.79473
Sterimol/B4: 10.1879	Sterimol/L: 14.9425

Surface and Volume Properties
Accessible surface: 585.098	Positive charged surface: 321.675	Negative charged surface: 263.423	Volume: 329.75
Hydrophobic surface: 441.221	Hydrophilic surface: 143.877

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00853818
CHEMDIV-ZINC00470772