MMsINC Database Search


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

MMsINC code: MMs02795548

Type: Neutral
Formula: C₂₄H₂₇NO₆

SMILES:

O(CC(OC(C)C)=O)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C24H27NO6/c1-6-29-24(27)23-16(4)25(17-7-9-18(28-5)10-8-17)21-12-11-19(13-20(21)23)30-14-22(26)31-15(2)3/h7-13,15H,6,14H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.028 kcal/mol

Physical Properties
Molecular Weight: 425.481 g/mol	logS: -5.57833	SlogP: 4.45462	Reactive groups: 1

Topological Properties
Globularity: 0.0416766	Sterimol/B1: 2.53494	Sterimol/B2: 2.79187	Sterimol/B3: 4.76498
Sterimol/B4: 14.1105	Sterimol/L: 19.2184

Surface and Volume Properties
Accessible surface: 771.029	Positive charged surface: 509.25	Negative charged surface: 256.079	Volume: 413.375
Hydrophobic surface: 615.153	Hydrophilic surface: 155.876

Pharmacophoric Properties
Hydrogen bond donors: 0	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.