MMsINC Database Search


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

MMsINC code: MMs02544964

Type: Neutral
Formula: C₁₄H₁₄O₅

SMILES:

o1c(ccc1COc1ccc(OC)cc1)C(OC)=O

InChI:

InChI=1/C14H14O5/c1-16-10-3-5-11(6-4-10)18-9-12-7-8-13(19-12)14(15)17-2/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1106 kcal/mol

Physical Properties
Molecular Weight: 262.261 g/mol	logS: -3.53976	SlogP: 2.9202	Reactive groups: 0

Topological Properties
Globularity: 0.0567837	Sterimol/B1: 2.24385	Sterimol/B2: 3.91118	Sterimol/B3: 5.0176
Sterimol/B4: 5.16763	Sterimol/L: 17.6602

Surface and Volume Properties
Accessible surface: 525.426	Positive charged surface: 352.679	Negative charged surface: 172.746	Volume: 246.125
Hydrophobic surface: 441.846	Hydrophilic surface: 83.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.