MMsINC Database Search


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

MMsINC code: MMs00198286

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O1c2c(ccc(N(CC)CC)c2)C(=CC1=O)COC(=O)c1ccccc1

InChI:

InChI=1/C21H21NO4/c1-3-22(4-2)17-10-11-18-16(12-20(23)26-19(18)13-17)14-25-21(24)15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2155 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -5.53849	SlogP: 3.6922	Reactive groups: 0

Topological Properties
Globularity: 0.0195301	Sterimol/B1: 2.10991	Sterimol/B2: 2.48048	Sterimol/B3: 4.38171
Sterimol/B4: 8.00367	Sterimol/L: 18.8295

Surface and Volume Properties
Accessible surface: 629.924	Positive charged surface: 366.274	Negative charged surface: 263.65	Volume: 344.5
Hydrophobic surface: 461.798	Hydrophilic surface: 168.126

Pharmacophoric Properties
Hydrogen bond donors: 0	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.