MMsINC Database Search


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

MMsINC code: MMs01621819

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

o1cc(c2c3c(ccc12)cccc3)CC(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C21H17NO3/c1-24-17-7-4-6-16(12-17)22-20(23)11-15-13-25-19-10-9-14-5-2-3-8-18(14)21(15)19/h2-10,12-13H,11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.743 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -6.78993	SlogP: 4.77577	Reactive groups: 0

Topological Properties
Globularity: 0.0873165	Sterimol/B1: 3.39703	Sterimol/B2: 4.15025	Sterimol/B3: 4.4142
Sterimol/B4: 6.93346	Sterimol/L: 16.3342

Surface and Volume Properties
Accessible surface: 584.371	Positive charged surface: 346.128	Negative charged surface: 224.98	Volume: 317.125
Hydrophobic surface: 527.961	Hydrophilic surface: 56.41

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.