MMsINC Database Search


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

MMsINC code: MMs03169071

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O1C(Cn2c3c(c4c2cccc4)cccc3)C(O)C(O)C(O)C1O

InChI:

InChI=1/C18H19NO5/c20-15-14(24-18(23)17(22)16(15)21)9-19-12-7-3-1-5-10(12)11-6-2-4-8-13(11)19/h1-8,14-18,20-23H,9H2/t14-,15-,16+,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1691 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -2.77752	SlogP: 0.8608	Reactive groups: 0

Topological Properties
Globularity: 0.119194	Sterimol/B1: 2.83698	Sterimol/B2: 3.21439	Sterimol/B3: 4.40875
Sterimol/B4: 8.48691	Sterimol/L: 13.5466

Surface and Volume Properties
Accessible surface: 543.261	Positive charged surface: 337.137	Negative charged surface: 195.267	Volume: 304.5
Hydrophobic surface: 380.442	Hydrophilic surface: 162.819

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.