MMsINC Database Search


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

MMsINC code: MMs02636034

Type: Neutral
Formula: C₁₄H₁₈O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(OCC)=O

InChI:

InChI=1/C14H18O5/c1-5-19-13(15)7-6-10-8-11(16-2)14(18-4)12(9-10)17-3/h6-9H,5H2,1-4H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9015 kcal/mol

Physical Properties
Molecular Weight: 266.293 g/mol	logS: -2.75078	SlogP: 2.2887	Reactive groups: 0

Topological Properties
Globularity: 0.0228533	Sterimol/B1: 2.68017	Sterimol/B2: 2.91323	Sterimol/B3: 5.55046
Sterimol/B4: 5.64358	Sterimol/L: 16.6006

Surface and Volume Properties
Accessible surface: 535.038	Positive charged surface: 413.338	Negative charged surface: 121.7	Volume: 259.625
Hydrophobic surface: 448.256	Hydrophilic surface: 86.782

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.