MMsINC Database Search


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

MMsINC code: MMs01744118

Type: Neutral
Formula: C₁₄H₁₄O₅

SMILES:

O1c2cc(OC(C(OCC)=O)C)ccc2C=CC1=O

InChI:

InChI=1/C14H14O5/c1-3-17-14(16)9(2)18-11-6-4-10-5-7-13(15)19-12(10)8-11/h4-9H,3H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5796 kcal/mol

Physical Properties
Molecular Weight: 262.261 g/mol	logS: -3.88397	SlogP: 1.9492	Reactive groups: 0

Topological Properties
Globularity: 0.0496615	Sterimol/B1: 2.33879	Sterimol/B2: 4.0824	Sterimol/B3: 4.63961
Sterimol/B4: 5.52634	Sterimol/L: 16.3442

Surface and Volume Properties
Accessible surface: 497.564	Positive charged surface: 297.698	Negative charged surface: 199.866	Volume: 242.75
Hydrophobic surface: 346.792	Hydrophilic surface: 150.772

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