MMsINC Database Search


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

MMsINC code: MMs03408591

Type: Neutral
Formula: C₂₃H₂₉NO₅

SMILES:

O(C(C)C)c1ccc(cc1OC)\C=C/C(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C23H29NO5/c1-16(2)29-20-10-7-17(14-22(20)28-5)8-11-23(25)24-13-12-18-6-9-19(26-3)21(15-18)27-4/h6-11,14-16H,12-13H2,1-5H3,(H,24,25)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.764 kcal/mol

Physical Properties
Molecular Weight: 399.487 g/mol	logS: -4.72214	SlogP: 3.87167	Reactive groups: 0

Topological Properties
Globularity: 0.12136	Sterimol/B1: 3.30692	Sterimol/B2: 3.30893	Sterimol/B3: 6.07144
Sterimol/B4: 9.00141	Sterimol/L: 18.0232

Surface and Volume Properties
Accessible surface: 749.189	Positive charged surface: 573.925	Negative charged surface: 175.264	Volume: 402.25
Hydrophobic surface: 647.598	Hydrophilic surface: 101.591

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.