MMsINC Database Search


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

MMsINC code: MMs02293982

Type: Neutral
Formula: C₁₉H₂₀O₅

SMILES:

O(C(=O)c1c(cc(OCCC)cc1C)C)c1ccccc1C(O)=O

InChI:

InChI=1/C19H20O5/c1-4-9-23-14-10-12(2)17(13(3)11-14)19(22)24-16-8-6-5-7-15(16)18(20)21/h5-8,10-11H,4,9H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.046 kcal/mol

Physical Properties
Molecular Weight: 328.364 g/mol	logS: -4.99554	SlogP: 4.00964	Reactive groups: 0

Topological Properties
Globularity: 0.0600913	Sterimol/B1: 3.08109	Sterimol/B2: 3.7164	Sterimol/B3: 4.87879
Sterimol/B4: 5.54102	Sterimol/L: 18.4171

Surface and Volume Properties
Accessible surface: 596.35	Positive charged surface: 369.325	Negative charged surface: 227.024	Volume: 317.25
Hydrophobic surface: 461.764	Hydrophilic surface: 134.586

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02293983
NCID-ZINC01655399