MMsINC Database Search


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

MMsINC code: MMs03311224

Type: Neutral
Formula: C₁₇H₂₅NO₅

SMILES:

O(Cc1ccccc1)CC(NCCC(OCC)=O)C(OCC)=O

InChI:

InChI=1/C17H25NO5/c1-3-22-16(19)10-11-18-15(17(20)23-4-2)13-21-12-14-8-6-5-7-9-14/h5-9,15,18H,3-4,10-13H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0503 kcal/mol

Physical Properties
Molecular Weight: 323.389 g/mol	logS: -2.6207	SlogP: 1.9441	Reactive groups: 1

Topological Properties
Globularity: 0.0831466	Sterimol/B1: 2.88167	Sterimol/B2: 4.88185	Sterimol/B3: 5.04737
Sterimol/B4: 8.35053	Sterimol/L: 18.1002

Surface and Volume Properties
Accessible surface: 663.245	Positive charged surface: 466.409	Negative charged surface: 196.836	Volume: 329.5
Hydrophobic surface: 531.855	Hydrophilic surface: 131.39

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.