MMsINC Database Search


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

MMsINC code: MMs01976837

Type: Neutral
Formula: C₁₄H₁₄O₅

SMILES:

O1c2c(C=C(C(OCC)=O)C1=O)cccc2OCC

InChI:

InChI=1/C14H14O5/c1-3-17-11-7-5-6-9-8-10(13(15)18-4-2)14(16)19-12(9)11/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7409 kcal/mol

Physical Properties
Molecular Weight: 262.261 g/mol	logS: -3.89356	SlogP: 1.9508	Reactive groups: 0

Topological Properties
Globularity: 0.0138217	Sterimol/B1: 2.03764	Sterimol/B2: 2.4294	Sterimol/B3: 2.57579
Sterimol/B4: 7.80596	Sterimol/L: 16.0043

Surface and Volume Properties
Accessible surface: 503.131	Positive charged surface: 326.084	Negative charged surface: 177.047	Volume: 245.625
Hydrophobic surface: 358.194	Hydrophilic surface: 144.937

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.