MMsINC Database Search


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

MMsINC code: MMs01557074

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(CC)c1cc(ccc1OCC)C(OC(C(=O)NCc1ccccc1)C)=O

InChI:

InChI=1/C21H25NO5/c1-4-25-18-12-11-17(13-19(18)26-5-2)21(24)27-15(3)20(23)22-14-16-9-7-6-8-10-16/h6-13,15H,4-5,14H2,1-3H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0989 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -4.78947	SlogP: 3.6121	Reactive groups: 0

Topological Properties
Globularity: 0.0363197	Sterimol/B1: 2.56554	Sterimol/B2: 3.57575	Sterimol/B3: 4.51303
Sterimol/B4: 9.20333	Sterimol/L: 20.9691

Surface and Volume Properties
Accessible surface: 712.984	Positive charged surface: 463.946	Negative charged surface: 249.038	Volume: 368.125
Hydrophobic surface: 559.372	Hydrophilic surface: 153.612

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