MMsINC Database Search


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

MMsINC code: MMs00075894

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

O1c2c(C=C(C(OCC)=O)C1=O)cccc2CC=C

InChI:

InChI=1/C15H14O4/c1-3-6-10-7-5-8-11-9-12(14(16)18-4-2)15(17)19-13(10)11/h3,5,7-9H,1,4,6H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3455 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -4.67413	SlogP: 2.28057	Reactive groups: 0

Topological Properties
Globularity: 0.0352318	Sterimol/B1: 2.76965	Sterimol/B2: 3.13151	Sterimol/B3: 3.35811
Sterimol/B4: 6.55176	Sterimol/L: 15.3511

Surface and Volume Properties
Accessible surface: 501.609	Positive charged surface: 308.555	Negative charged surface: 193.054	Volume: 248
Hydrophobic surface: 345.817	Hydrophilic surface: 155.792

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.