MMsINC Database Search


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

MMsINC code: MMs01369290

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C21H25NO6/c1-14(16-8-6-5-7-9-16)22-19(23)13-28-20(24)12-15-10-17(25-2)21(27-4)18(11-15)26-3/h5-11,14H,12-13H2,1-4H3,(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.224 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -4.2469	SlogP: 2.77097	Reactive groups: 1

Topological Properties
Globularity: 0.0450279	Sterimol/B1: 2.81159	Sterimol/B2: 3.60126	Sterimol/B3: 5.61382
Sterimol/B4: 8.15454	Sterimol/L: 20.9526

Surface and Volume Properties
Accessible surface: 723.702	Positive charged surface: 534.451	Negative charged surface: 189.251	Volume: 375.625
Hydrophobic surface: 607.824	Hydrophilic surface: 115.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.