MMsINC Database Search


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

MMsINC code: MMs01721329

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CCCC(=O)NCc1cc(OC)ccc1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C20H23NO4/c1-15(22)17-8-10-18(11-9-17)25-12-4-7-20(23)21-14-16-5-3-6-19(13-16)24-2/h3,5-6,8-11,13H,4,7,12,14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1129 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -3.82207	SlogP: 3.6396	Reactive groups: 0

Topological Properties
Globularity: 0.0265519	Sterimol/B1: 2.0944	Sterimol/B2: 3.89891	Sterimol/B3: 3.93128
Sterimol/B4: 6.7421	Sterimol/L: 21.9967

Surface and Volume Properties
Accessible surface: 670.106	Positive charged surface: 445.807	Negative charged surface: 224.299	Volume: 342.625
Hydrophobic surface: 558.243	Hydrophilic surface: 111.863

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.