MMsINC Database Search


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

MMsINC code: MMs01253098

Type: Neutral
Formula: C₁₆H₁₉NO₅

SMILES:

O1c2c(OCC1C(OCC(=O)NC1CCCC1)=O)cccc2

InChI:

InChI=1/C16H19NO5/c18-15(17-11-5-1-2-6-11)10-21-16(19)14-9-20-12-7-3-4-8-13(12)22-14/h3-4,7-8,11,14H,1-2,5-6,9-10H2,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.902 kcal/mol

Physical Properties
Molecular Weight: 305.33 g/mol	logS: -3.17114	SlogP: 1.4284	Reactive groups: 0

Topological Properties
Globularity: 0.0289801	Sterimol/B1: 3.10627	Sterimol/B2: 3.43722	Sterimol/B3: 3.5685
Sterimol/B4: 4.38536	Sterimol/L: 19.1606

Surface and Volume Properties
Accessible surface: 577.873	Positive charged surface: 391.787	Negative charged surface: 186.086	Volume: 284.875
Hydrophobic surface: 477.166	Hydrophilic surface: 100.707

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.